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ENAMINE-ZINC02655535

 MMsINC code: MMs01278582
Type: Neutral
Formula: C20H21N3O3S3
SMILES:   S1C=C(N(CC(=O)NCCc2ccc(S(=O)(=O)N)cc2)C1=S)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O3S3/c1-14-2-6-16(7-3-14)18-13-28-20(27)23(18)12-19(24)22-11-10-15-4-8-17(9-5-15)29(21,25)26/h2-9,13H,10-12H2,1H3,(H,22,24)(H2,21,25,26)

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Potential Energy
Epot(MMFF94)=72.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.604 g/mol  logS: -6.53848  SlogP: 2.63339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443964  Sterimol/B1: 1.969  Sterimol/B2: 3.34921  Sterimol/B3: 4.3127
  Sterimol/B4: 11.3902  Sterimol/L: 18.5122 
 
 Surface and Volume Properties
  Accessible surface: 703.003  Positive charged surface: 343.052  Negative charged surface: 359.951  Volume: 392.875
  Hydrophobic surface: 419.28  Hydrophilic surface: 283.723
 
 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


MMs01278583
ENAMINE-ZINC02655535