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ENAMINE-ZINC03335895

 MMsINC code: MMs01379734
Type: Neutral
Formula: C13H17N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)C)CCC(O)=O
InChI:   InChI=1/C13H17N3O4S/c1-15(2)21(19,20)9-4-5-11-10(8-9)14-12(16(11)3)6-7-13(17)18/h4-5,8H,6-7H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=13.3541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -1.35676  SlogP: 1.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538386  Sterimol/B1: 2.2625  Sterimol/B2: 2.79054  Sterimol/B3: 4.36206
  Sterimol/B4: 6.22179  Sterimol/L: 16.9577 
 
 Surface and Volume Properties
  Accessible surface: 532.356  Positive charged surface: 362.019  Negative charged surface: 170.337  Volume: 276.125
  Hydrophobic surface: 352.601  Hydrophilic surface: 179.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01379735
ENAMINE-ZINC03335895