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CHEMDIV-ZINC04933614

 MMsINC code: MMs00970380
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   s1cccc1CNC(=O)CN(S(=O)(=O)c1cc2CCC(=O)Nc2cc1)C
InChI:   InChI=1/C17H19N3O4S2/c1-20(11-17(22)18-10-13-3-2-8-25-13)26(23,24)14-5-6-15-12(9-14)4-7-16(21)19-15/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,18,22)(H,19,21)

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Potential Energy
Epot(MMFF94)=41.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.31346  SlogP: 1.83607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473047  Sterimol/B1: 2.29818  Sterimol/B2: 2.94446  Sterimol/B3: 4.86443
  Sterimol/B4: 7.10961  Sterimol/L: 19.0335 
 
 Surface and Volume Properties
  Accessible surface: 639.537  Positive charged surface: 363.078  Negative charged surface: 276.459  Volume: 342
  Hydrophobic surface: 467.425  Hydrophilic surface: 172.112
 
 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: no related molecules available.