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OTAVA-ZINC02614677

 MMsINC code: MMs02579906
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCCC)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H23N3O2S/c1-4-5-8-21-17(24)10-23-12-22-19-18(20(23)25)16(11-26-19)15-7-6-13(2)14(3)9-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=58.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -6.53774  SlogP: 4.06384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708926  Sterimol/B1: 3.32432  Sterimol/B2: 3.51344  Sterimol/B3: 4.38141
  Sterimol/B4: 8.7533  Sterimol/L: 17.1897 
 
 Surface and Volume Properties
  Accessible surface: 661.801  Positive charged surface: 417.687  Negative charged surface: 244.114  Volume: 357.5
  Hydrophobic surface: 537.81  Hydrophilic surface: 123.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.