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ENAMINE-ZINC03408007

 MMsINC code: MMs01423981
Type: Neutral
Formula: C12H12N2O4S
SMILES:   S(CC1(NC(=O)NC1=O)C)c1ccccc1C(O)=O
InChI:   InChI=1/C12H12N2O4S/c1-12(10(17)13-11(18)14-12)6-19-8-5-3-2-4-7(8)9(15)16/h2-5H,6H2,1H3,(H,15,16)(H2,13,14,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -3.25283  SlogP: 1.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894362  Sterimol/B1: 2.43342  Sterimol/B2: 3.60668  Sterimol/B3: 5.66717
  Sterimol/B4: 6.04579  Sterimol/L: 12.9084 
 
 Surface and Volume Properties
  Accessible surface: 469.614  Positive charged surface: 263.094  Negative charged surface: 206.52  Volume: 238.125
  Hydrophobic surface: 207.689  Hydrophilic surface: 261.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01423982
ENAMINE-ZINC03408007