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ENAMINE-ZINC03380852

 MMsINC code: MMs01406814
Type: Neutral
Formula: C19H18ClN3O5S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C19H18ClN3O5S/c1-12(22-18-15-4-2-3-5-16(15)29(26,27)23-18)19(25)28-11-17(24)21-10-13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=65.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.888 g/mol  logS: -5.43737  SlogP: 1.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033319  Sterimol/B1: 2.38913  Sterimol/B2: 2.60457  Sterimol/B3: 5.76627
  Sterimol/B4: 6.82922  Sterimol/L: 22.645 
 
 Surface and Volume Properties
  Accessible surface: 703.444  Positive charged surface: 342.903  Negative charged surface: 360.541  Volume: 368.75
  Hydrophobic surface: 494.147  Hydrophilic surface: 209.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.