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COMGENEX-ZINC00963571

 MMsINC code: MMs01128490
Type: Neutral
Formula: C17H19Cl2N3O3S
SMILES:   Clc1c(NC(=O)N(Cc2scc(n2)C(OCC)=O)C(C)C)cccc1Cl
InChI:   InChI=1/C17H19Cl2N3O3S/c1-4-25-16(23)13-9-26-14(20-13)8-22(10(2)3)17(24)21-12-7-5-6-11(18)15(12)19/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=79.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.329 g/mol  logS: -4.77641  SlogP: 5.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906491  Sterimol/B1: 3.18275  Sterimol/B2: 3.83571  Sterimol/B3: 6.67964
  Sterimol/B4: 7.35751  Sterimol/L: 14.1415 
 
 Surface and Volume Properties
  Accessible surface: 637.688  Positive charged surface: 325.895  Negative charged surface: 311.794  Volume: 359.375
  Hydrophobic surface: 507.274  Hydrophilic surface: 130.414
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.