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ENAMINE-ZINC02643364

 MMsINC code: MMs01270300
Type: Neutral
Formula: C18H20ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2sc3c(CCCC3)c2C(=O)N)C)cc1
InChI:   InChI=1/C18H20ClN3O4S2/c1-22(28(25,26)12-8-6-11(19)7-9-12)10-15(23)21-18-16(17(20)24)13-4-2-3-5-14(13)27-18/h6-9H,2-5,10H2,1H3,(H2,20,24)(H,21,23)

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Potential Energy
Epot(MMFF94)=67.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.96 g/mol  logS: -5.3351  SlogP: 2.63834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04487  Sterimol/B1: 2.30582  Sterimol/B2: 2.43582  Sterimol/B3: 5.22439
  Sterimol/B4: 7.57302  Sterimol/L: 20.1186 
 
 Surface and Volume Properties
  Accessible surface: 671.955  Positive charged surface: 385.308  Negative charged surface: 286.647  Volume: 370.875
  Hydrophobic surface: 495.549  Hydrophilic surface: 176.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.