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PUBCHEM-ZINC00250110

 MMsINC code: MMs02645523
Type: Ionized
Formula: C10H10NO3S2-
SMILES:   s1cccc1CC(=O)N1CSCC1C(=O)[O-]
InChI:   InChI=1/C10H11NO3S2/c12-9(4-7-2-1-3-16-7)11-6-15-5-8(11)10(13)14/h1-3,8H,4-6H2,(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.39567  SlogP: -0.05803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122689  Sterimol/B1: 3.23966  Sterimol/B2: 3.51834  Sterimol/B3: 4.34211
  Sterimol/B4: 5.06492  Sterimol/L: 12.7702 
 
 Surface and Volume Properties
  Accessible surface: 417.076  Positive charged surface: 186.568  Negative charged surface: 230.507  Volume: 217.125
  Hydrophobic surface: 263.559  Hydrophilic surface: 153.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02645522
PUBCHEM-ZINC00250110