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ENAMINE-ZINC03191379

 MMsINC code: MMs01301308
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1cc(nc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)-c1ccccc1
InChI:   InChI=1/C21H21N3O3S2/c25-20(23-21-22-19(15-28-21)16-8-3-1-4-9-16)17-10-7-13-24(14-17)29(26,27)18-11-5-2-6-12-18/h1-6,8-9,11-12,15,17H,7,10,13-14H2,(H,22,23,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=59.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.47028  SlogP: 3.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211611  Sterimol/B1: 3.16406  Sterimol/B2: 4.2368  Sterimol/B3: 4.99787
  Sterimol/B4: 5.35585  Sterimol/L: 21.5122 
 
 Surface and Volume Properties
  Accessible surface: 684.231  Positive charged surface: 367.301  Negative charged surface: 316.93  Volume: 381.5
  Hydrophobic surface: 575.145  Hydrophilic surface: 109.086
 
 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.