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NCID-ZINC01694488

 MMsINC code: MMs02325677
Type: Ionized
Formula: C10H13N2O4S2-
SMILES:   S(=O)(=O)(NCC(C)=C)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C10H13N2O4S2/c1-8(2)7-12-18(15,16)10-5-3-9(4-6-10)17(11,13)14/h3-6,12H,1,7H2,2H3,(H-,11,13,14)/q-1

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Potential Energy
Epot(MMFF94)=-1.62397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.356 g/mol  logS: -1.98704  SlogP: 0.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111224  Sterimol/B1: 3.2142  Sterimol/B2: 4.25801  Sterimol/B3: 4.41864
  Sterimol/B4: 4.47539  Sterimol/L: 14.9048 
 
 Surface and Volume Properties
  Accessible surface: 486.691  Positive charged surface: 213.404  Negative charged surface: 273.288  Volume: 238.75
  Hydrophobic surface: 260.268  Hydrophilic surface: 226.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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MMs02325676
NCID-ZINC01694488