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PUBCHEM-ZINC02746070

 MMsINC code: MMs02915493
Type: Neutral
Formula: C22H18N2O3S3
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18N2O3S3/c1-30(26,27)17-12-13-18-19(14-17)29-22(23-18)24-21(25)20(15-8-4-2-5-9-15)28-16-10-6-3-7-11-16/h2-14,20H,1H3,(H,23,24,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=119.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.595 g/mol  logS: -7.59815  SlogP: 5.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541191  Sterimol/B1: 4.04057  Sterimol/B2: 4.62698  Sterimol/B3: 4.84571
  Sterimol/B4: 5.63239  Sterimol/L: 20.8895 
 
 Surface and Volume Properties
  Accessible surface: 694.289  Positive charged surface: 334.751  Negative charged surface: 359.538  Volume: 394
  Hydrophobic surface: 538.793  Hydrophilic surface: 155.496
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.