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ENAMINE-ZINC03294180

 MMsINC code: MMs01354948
Type: Neutral
Formula: C20H18ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(=O)Nc2scc(n2)C)cccc3)cc1
InChI:   InChI=1/C20H18ClN3O3S2/c1-13-12-28-20(22-13)23-19(25)18-10-14-4-2-3-5-15(14)11-24(18)29(26,27)17-8-6-16(21)7-9-17/h2-9,12,18H,10-11H2,1H3,(H,22,23,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=96.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.967 g/mol  logS: -5.76569  SlogP: 4.12559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123039  Sterimol/B1: 3.02723  Sterimol/B2: 4.3417  Sterimol/B3: 4.89615
  Sterimol/B4: 8.9489  Sterimol/L: 17.0121 
 
 Surface and Volume Properties
  Accessible surface: 643.323  Positive charged surface: 318.395  Negative charged surface: 324.928  Volume: 378.875
  Hydrophobic surface: 545.625  Hydrophilic surface: 97.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.