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CHEMDIV-ZINC02468746

 MMsINC code: MMs00878954
Type: Neutral
Formula: C25H23N3O2S
SMILES:   s1cccc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H23N3O2S/c1-27-15-20(17-9-5-6-12-21(17)27)23-22(24(29)26-14-16-8-7-13-31-16)18-10-3-4-11-19(18)25(30)28(23)2/h3-13,15,22-23H,14H2,1-2H3,(H,26,29)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.544 g/mol  logS: -5.1824  SlogP: 5.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254401  Sterimol/B1: 3.90575  Sterimol/B2: 3.94999  Sterimol/B3: 6.61753
  Sterimol/B4: 8.01602  Sterimol/L: 15.1625 
 
 Surface and Volume Properties
  Accessible surface: 657.35  Positive charged surface: 399.631  Negative charged surface: 255.522  Volume: 405.625
  Hydrophobic surface: 598.594  Hydrophilic surface: 58.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.