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ENAMINE-ZINC06047858

 MMsINC code: MMs01650640
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c2c(nc1CCC(=O)Nc1cc(S(=O)(=O)N)ccc1)cccc2
InChI:   InChI=1/C16H15N3O3S2/c17-24(21,22)12-5-3-4-11(10-12)18-15(20)8-9-16-19-13-6-1-2-7-14(13)23-16/h1-7,10H,8-9H2,(H,18,20)(H2,17,21,22)

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Potential Energy
Epot(MMFF94)=34.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -4.0418  SlogP: 2.51497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335337  Sterimol/B1: 2.60559  Sterimol/B2: 4.12148  Sterimol/B3: 4.86892
  Sterimol/B4: 5.01079  Sterimol/L: 19.4805 
 
 Surface and Volume Properties
  Accessible surface: 606.555  Positive charged surface: 322.817  Negative charged surface: 283.737  Volume: 307
  Hydrophobic surface: 410.77  Hydrophilic surface: 195.785
 
 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


MMs01650641
ENAMINE-ZINC06047858