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AURORAFEINCHEMIE-ZINC03271957

 MMsINC code: MMs00455839
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C19H18ClN3O2S/c1-11(2)16(22-17(24)12-6-4-3-5-7-12)18(25)23-19-21-14-9-8-13(20)10-15(14)26-19/h3-11,16H,1-2H3,(H,22,24)(H,21,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.27933  SlogP: 4.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434518  Sterimol/B1: 2.3274  Sterimol/B2: 3.52361  Sterimol/B3: 3.78058
  Sterimol/B4: 7.88499  Sterimol/L: 19.4313 
 
 Surface and Volume Properties
  Accessible surface: 630.441  Positive charged surface: 311.892  Negative charged surface: 318.548  Volume: 347.375
  Hydrophobic surface: 502.343  Hydrophilic surface: 128.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.