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IFLAB-ZINC05145937

 MMsINC code: MMs02072003
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(=O)NC(OC)=O)C
InChI:   InChI=1/C19H19ClN2O4S/c1-10-3-8-13-14(9-10)27-18(15(13)17(24)22-19(25)26-2)21-16(23)11-4-6-12(20)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,21,23)(H,22,24,25)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.26846  SlogP: 4.27474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301351  Sterimol/B1: 2.83128  Sterimol/B2: 3.50327  Sterimol/B3: 3.66858
  Sterimol/B4: 9.80761  Sterimol/L: 18.6311 
 
 Surface and Volume Properties
  Accessible surface: 661.492  Positive charged surface: 383.562  Negative charged surface: 277.93  Volume: 356.25
  Hydrophobic surface: 523.947  Hydrophilic surface: 137.545
 
 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.