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CHEMDIV-ZINC02959493

 MMsINC code: MMs00898538
Type: Neutral
Formula: C31H25N5O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)C=1n2c(nc3c2cccc3)-c2c(N=1)cc(cc2)C(=O
)NCc1ccccc1
InChI:   InChI=1/C31H25N5O3S/c1-39-23-11-7-10-22(17-23)33-28(37)19-40-31-35-26-16-21(30(38)32-18-20-8-3-2-4-9-20)14-15-24(26)29-34-25-12-5-6-13-27(25)36(29)31/h2-17H,18-19H2,1H3,(H,32,38)(H,33,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.639 g/mol  logS: -10.0534  SlogP: 6.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163245  Sterimol/B1: 2.39261  Sterimol/B2: 2.90349  Sterimol/B3: 4.35705
  Sterimol/B4: 14.175  Sterimol/L: 24.8349 
 
 Surface and Volume Properties
  Accessible surface: 895.826  Positive charged surface: 534.166  Negative charged surface: 361.66  Volume: 507.625
  Hydrophobic surface: 740.471  Hydrophilic surface: 155.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.