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CHEMDIV-ZINC02925103

 MMsINC code: MMs00892167
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2c(N=C(SCC(=O)Nc3ccc(OCC)cc3)N(C(CC)C)C2=O)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-4-13(3)23-19(25)18-16(10-11-27-18)22-20(23)28-12-17(24)21-14-6-8-15(9-7-14)26-5-2/h6-11,13H,4-5,12H2,1-3H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -6.17018  SlogP: 4.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347834  Sterimol/B1: 2.25497  Sterimol/B2: 2.76011  Sterimol/B3: 6.07569
  Sterimol/B4: 8.99444  Sterimol/L: 20.7446 
 
 Surface and Volume Properties
  Accessible surface: 694.858  Positive charged surface: 416.513  Negative charged surface: 278.345  Volume: 384.125
  Hydrophobic surface: 536.282  Hydrophilic surface: 158.576
 
 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.