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OTAVA-ZINC01980998

 MMsINC code: MMs02576423
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(C(C(=O)Nc1ccc(OC)cc1)C)C2=O
InChI:   InChI=1/C20H21N3O3S/c1-12(18(24)22-13-7-9-14(26-2)10-8-13)23-11-21-19-17(20(23)25)15-5-3-4-6-16(15)27-19/h7-12H,3-6H2,1-2H3,(H,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.40958  SlogP: 3.77824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584898  Sterimol/B1: 2.04517  Sterimol/B2: 4.00995  Sterimol/B3: 4.81233
  Sterimol/B4: 8.3689  Sterimol/L: 18.4961 
 
 Surface and Volume Properties
  Accessible surface: 635.089  Positive charged surface: 420.593  Negative charged surface: 214.497  Volume: 351.375
  Hydrophobic surface: 524.804  Hydrophilic surface: 110.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.