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ASINEX-ZINC06681574

 MMsINC code: MMs00445036
Type: Neutral
Formula: C12H16N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C(O)=O)cc1C(=O)NC
InChI:   InChI=1/C12H16N2O5S2/c1-13-11(15)10-6-9(7-20-10)21(18,19)14-4-2-8(3-5-14)12(16)17/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=7.81245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.401 g/mol  logS: -1.55594  SlogP: 0.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564576  Sterimol/B1: 2.54789  Sterimol/B2: 2.70985  Sterimol/B3: 4.92998
  Sterimol/B4: 5.73996  Sterimol/L: 17.0106 
 
 Surface and Volume Properties
  Accessible surface: 528.348  Positive charged surface: 318.816  Negative charged surface: 209.531  Volume: 273.125
  Hydrophobic surface: 328.128  Hydrophilic surface: 200.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00445037
ASINEX-ZINC06681574