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CHEMDIV-ZINC05107504

 MMsINC code: MMs00989528
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCc1occc1)c(cc(c2)C)C
InChI:   InChI=1/C20H23N3O2S/c1-13-9-14(2)18-17(10-13)26-20(22-18)23-7-3-5-15(12-23)19(24)21-11-16-6-4-8-25-16/h4,6,8-10,15H,3,5,7,11-12H2,1-2H3,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.23443  SlogP: 4.30534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480002  Sterimol/B1: 2.48686  Sterimol/B2: 3.10479  Sterimol/B3: 4.52712
  Sterimol/B4: 9.69034  Sterimol/L: 16.4046 
 
 Surface and Volume Properties
  Accessible surface: 660.123  Positive charged surface: 410.255  Negative charged surface: 249.869  Volume: 356
  Hydrophobic surface: 572.535  Hydrophilic surface: 87.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.