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IFLAB-ZINC04279497

 MMsINC code: MMs02035532
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2cc(ccc2C)C)=C(N1)C)c1ccc(O)cc1
InChI:   InChI=1/C20H21N3O2S/c1-11-4-5-12(2)16(10-11)22-19(25)17-13(3)21-20(26)23-18(17)14-6-8-15(24)9-7-14/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.5949  SlogP: 3.53604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181671  Sterimol/B1: 2.97665  Sterimol/B2: 3.99326  Sterimol/B3: 5.52521
  Sterimol/B4: 8.03817  Sterimol/L: 15.5123 
 
 Surface and Volume Properties
  Accessible surface: 600.326  Positive charged surface: 331.042  Negative charged surface: 269.284  Volume: 350
  Hydrophobic surface: 416.555  Hydrophilic surface: 183.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.