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COMGENEX-ZINC04346210

 MMsINC code: MMs01131565
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(C(CC)C)CC(=O)Nc1sc(C)c(n1)C
InChI:   InChI=1/C18H21Cl2N3O2S/c1-5-10(2)23(17(25)13-6-7-14(19)15(20)8-13)9-16(24)22-18-21-11(3)12(4)26-18/h6-8,10H,5,9H2,1-4H3,(H,21,22,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=182.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -5.84437  SlogP: 4.94614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837377  Sterimol/B1: 2.16613  Sterimol/B2: 2.85706  Sterimol/B3: 5.39202
  Sterimol/B4: 10.2272  Sterimol/L: 16.5492 
 
 Surface and Volume Properties
  Accessible surface: 646.089  Positive charged surface: 328.266  Negative charged surface: 317.823  Volume: 361.625
  Hydrophobic surface: 520.52  Hydrophilic surface: 125.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.