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ENAMINE-ZINC03381354

 MMsINC code: MMs01407163
Type: Neutral
Formula: C20H17Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C20H17Cl2N3O5S/c1-12(20(27)25-19-17(22)9-15(21)10-23-19)30-18(26)11-24-31(28,29)16-7-6-13-4-2-3-5-14(13)8-16/h2-10,12,24H,11H2,1H3,(H,23,25,27)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=76.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.344 g/mol  logS: -6.35425  SlogP: 3.3903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053412  Sterimol/B1: 1.969  Sterimol/B2: 3.77191  Sterimol/B3: 6.92353
  Sterimol/B4: 7.16136  Sterimol/L: 20.3005 
 
 Surface and Volume Properties
  Accessible surface: 739.675  Positive charged surface: 337.641  Negative charged surface: 391.805  Volume: 395.125
  Hydrophobic surface: 546.278  Hydrophilic surface: 193.397
 
 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.