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NCID-ZINC01601184

 MMsINC code: MMs02254158
Type: Ionized
Formula: C13H10NO3S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(CC)C1=S
InChI:   InChI=1/C13H11NO3S2/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/p-1/b10-7-

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Potential Energy
Epot(MMFF94)=26.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -4.79501  SlogP: 1.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826159  Sterimol/B1: 2.9096  Sterimol/B2: 3.71775  Sterimol/B3: 4.60482
  Sterimol/B4: 5.5163  Sterimol/L: 15.6833 
 
 Surface and Volume Properties
  Accessible surface: 493.302  Positive charged surface: 221.877  Negative charged surface: 271.425  Volume: 252.875
  Hydrophobic surface: 250.184  Hydrophilic surface: 243.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02254157
NCID-ZINC01601184