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ENAMINE-ZINC06047858

 MMsINC code: MMs01650641
Type: Ionized
Formula: C16H14N3O3S2-
SMILES:   s1c2c(nc1CCC(=O)Nc1cc(S(=O)([O-])=[NH])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,(H3,17,18,20,21,22)/p-1

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Potential Energy
Epot(MMFF94)=37.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -4.06619  SlogP: 2.83917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346288  Sterimol/B1: 3.09704  Sterimol/B2: 3.43774  Sterimol/B3: 4.56864
  Sterimol/B4: 5.52108  Sterimol/L: 19.1265 
 
 Surface and Volume Properties
  Accessible surface: 592.845  Positive charged surface: 283.702  Negative charged surface: 309.143  Volume: 308.375
  Hydrophobic surface: 423.882  Hydrophilic surface: 168.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01650640
ENAMINE-ZINC06047858