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ENAMINE-ZINC03223817

 MMsINC code: MMs01314953
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)(C)C)C(O)=O
InChI:   InChI=1/C12H15N3O4S2/c1-12(2,3)10(11(16)17)15-21(18,19)8-6-4-5-7-9(8)14-20-13-7/h4-6,10,15H,1-3H3,(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.66097  SlogP: 1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143084  Sterimol/B1: 3.4455  Sterimol/B2: 3.65777  Sterimol/B3: 3.90598
  Sterimol/B4: 6.40457  Sterimol/L: 12.5275 
 
 Surface and Volume Properties
  Accessible surface: 465.55  Positive charged surface: 264.182  Negative charged surface: 201.369  Volume: 267
  Hydrophobic surface: 223.374  Hydrophilic surface: 242.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01314954
ENAMINE-ZINC03223817