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CHEMBRIDGE-ZINC01144951

 MMsINC code: MMs00671103
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2ccc(cc2C)C)=C(N1)C)c1ccc(O)cc1
InChI:   InChI=1/C20H21N3O2S/c1-11-4-9-16(12(2)10-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-7-15(24)8-6-14/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)=62.2265 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: 0.190093  Sterimol/B1: 3.38205  Sterimol/B2: 5.08601  Sterimol/B3: 5.58636
  Sterimol/B4: 6.4142  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 612.262  Positive charged surface: 331.545  Negative charged surface: 280.717  Volume: 349.875
  Hydrophobic surface: 425.615  Hydrophilic surface: 186.647
 
 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.