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ENAMINE-ZINC03353394

 MMsINC code: MMs01391067
Type: Neutral
Formula: C23H23N3OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(N(Cc2sccc2)C)C)cc1)C
InChI:   InChI=1/C23H23N3OS2/c1-15-6-11-20-21(13-15)29-23(25-20)17-7-9-18(10-8-17)24-22(27)16(2)26(3)14-19-5-4-12-28-19/h4-13,16H,14H2,1-3H3,(H,24,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=121.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -7.23133  SlogP: 6.05862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210376  Sterimol/B1: 3.25139  Sterimol/B2: 3.43849  Sterimol/B3: 4.52799
  Sterimol/B4: 6.55733  Sterimol/L: 21.4167 
 
 Surface and Volume Properties
  Accessible surface: 713.503  Positive charged surface: 404.423  Negative charged surface: 309.081  Volume: 400.5
  Hydrophobic surface: 638.236  Hydrophilic surface: 75.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01391068
ENAMINE-ZINC03353394