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COMGENEX-ZINC04872565

 MMsINC code: MMs01164132
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)Cc1sccc1
InChI:   InChI=1/C19H18ClN3O2S/c20-15-6-1-4-13(10-15)18-21-19(25-22-18)14-5-2-8-23(12-14)17(24)11-16-7-3-9-26-16/h1,3-4,6-7,9-10,14H,2,5,8,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=74.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.08261  SlogP: 4.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540069  Sterimol/B1: 3.02386  Sterimol/B2: 4.40157  Sterimol/B3: 5.18955
  Sterimol/B4: 5.97301  Sterimol/L: 18.8486 
 
 Surface and Volume Properties
  Accessible surface: 640.994  Positive charged surface: 325.908  Negative charged surface: 315.086  Volume: 344.625
  Hydrophobic surface: 569.42  Hydrophilic surface: 71.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.