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CHEMDIV-ZINC04971997

 MMsINC code: MMs00976720
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1C)C)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-16-8-9-17(2)20(15-16)25-23(27)19-10-13-26(14-11-19)30(28,29)21-7-3-5-18-6-4-12-24-22(18)21/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.82666  SlogP: 3.89104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795256  Sterimol/B1: 2.34441  Sterimol/B2: 3.5046  Sterimol/B3: 5.81508
  Sterimol/B4: 6.92499  Sterimol/L: 19.1011 
 
 Surface and Volume Properties
  Accessible surface: 680.448  Positive charged surface: 419.249  Negative charged surface: 256.321  Volume: 395.875
  Hydrophobic surface: 601.365  Hydrophilic surface: 79.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.