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ENAMINE-ZINC03887849

 MMsINC code: MMs01529003
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S1(=O)(=O)N=C(N2CCCCC2C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H14N2O4S/c16-13(17)10-6-3-4-8-15(10)12-9-5-1-2-7-11(9)20(18,19)14-12/h1-2,5,7,10H,3-4,6,8H2,(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.67123  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105094  Sterimol/B1: 2.6112  Sterimol/B2: 2.74415  Sterimol/B3: 4.0344
  Sterimol/B4: 7.33878  Sterimol/L: 11.7828 
 
 Surface and Volume Properties
  Accessible surface: 457.727  Positive charged surface: 256.954  Negative charged surface: 200.773  Volume: 244.125
  Hydrophobic surface: 291.405  Hydrophilic surface: 166.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01529004
ENAMINE-ZINC03887849