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IFLAB-ZINC00952379

 MMsINC code: MMs01981961
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3sc4CC(CCc4c23)C)cc1
InChI:   InChI=1/C19H18ClN3OS2/c1-11-2-7-14-15(8-11)26-19-17(14)18(21-10-22-19)25-9-16(24)23-13-5-3-12(20)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -8.22008  SlogP: 5.20024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018506  Sterimol/B1: 2.42074  Sterimol/B2: 2.84846  Sterimol/B3: 3.05183
  Sterimol/B4: 9.57255  Sterimol/L: 18.7173 
 
 Surface and Volume Properties
  Accessible surface: 644.96  Positive charged surface: 372.325  Negative charged surface: 267.22  Volume: 353.125
  Hydrophobic surface: 495.291  Hydrophilic surface: 149.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.