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IBS-ZINC06759238

 MMsINC code: MMs01969427
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1cc(N2C(=O)c3sc4CC(OCc4c3N(C)C2=O)(C)C)ccc1
InChI:   InChI=1/C18H17ClN2O3S/c1-18(2)8-13-12(9-24-18)14-15(25-13)16(22)21(17(23)20(14)3)11-6-4-5-10(19)7-11/h4-7H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -5.19815  SlogP: 4.73577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604889  Sterimol/B1: 2.03161  Sterimol/B2: 4.23025  Sterimol/B3: 4.99578
  Sterimol/B4: 5.57874  Sterimol/L: 17.0707 
 
 Surface and Volume Properties
  Accessible surface: 568.401  Positive charged surface: 303.127  Negative charged surface: 265.274  Volume: 325.375
  Hydrophobic surface: 457.954  Hydrophilic surface: 110.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.