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IFLAB-ZINC05145842

 MMsINC code: MMs02071921
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCCC2)c1C(=O)NC(OCC)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-2-26-19(25)22-17(24)15-13-5-3-4-6-14(13)27-18(15)21-16(23)11-7-9-12(20)10-8-11/h7-10H,2-6H2,1H3,(H,21,23)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=60.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.08045  SlogP: 4.41884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495137  Sterimol/B1: 2.15024  Sterimol/B2: 2.4794  Sterimol/B3: 4.82748
  Sterimol/B4: 12.1844  Sterimol/L: 17.3556 
 
 Surface and Volume Properties
  Accessible surface: 661.549  Positive charged surface: 376.959  Negative charged surface: 284.591  Volume: 355.5
  Hydrophobic surface: 526.059  Hydrophilic surface: 135.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.