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CHEMDIV-ZINC02909646

 MMsINC code: MMs00889213
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OC)c1NCc1cccnc1
InChI:   InChI=1/C23H25N3O2S/c1-28-19-11-6-5-10-18(19)26-22(27)21-17-9-3-2-4-12-20(17)29-23(21)25-15-16-8-7-13-24-14-16/h5-8,10-11,13-14,25H,2-4,9,12,15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.28051  SlogP: 5.55134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137297  Sterimol/B1: 2.30763  Sterimol/B2: 2.32123  Sterimol/B3: 6.26009
  Sterimol/B4: 10.4599  Sterimol/L: 16.641 
 
 Surface and Volume Properties
  Accessible surface: 690.665  Positive charged surface: 491.048  Negative charged surface: 199.617  Volume: 390.5
  Hydrophobic surface: 632.514  Hydrophilic surface: 58.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.