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IFLAB-ZINC04103770

 MMsINC code: MMs02016086
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S=C1NC(C(C(=O)NCc2ccccc2)=C(N1)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O2S/c1-13-17(19(24)21-12-14-6-4-3-5-7-14)18(23-20(26)22-13)15-8-10-16(25-2)11-9-15/h3-11,18H,12H2,1-2H3,(H,21,24)(H2,22,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.31688  SlogP: 3.1663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209395  Sterimol/B1: 2.28582  Sterimol/B2: 3.29409  Sterimol/B3: 5.14019
  Sterimol/B4: 10.3461  Sterimol/L: 15.4257 
 
 Surface and Volume Properties
  Accessible surface: 607.438  Positive charged surface: 355.538  Negative charged surface: 251.9  Volume: 352.5
  Hydrophobic surface: 445.006  Hydrophilic surface: 162.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.