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ENAMINE-ZINC01737017

 MMsINC code: MMs01243735
Type: Neutral
Formula: C13H10N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C13H10N2O5S2/c16-11(17)4-5-14-12(18)10(22-13(14)21)7-8-2-1-3-9(6-8)15(19)20/h1-3,6-7H,4-5H2,(H,16,17)/b10-7+

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Potential Energy
Epot(MMFF94)=57.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.364 g/mol  logS: -4.90594  SlogP: 2.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953909  Sterimol/B1: 2.34929  Sterimol/B2: 3.3862  Sterimol/B3: 5.56027
  Sterimol/B4: 6.56844  Sterimol/L: 14.6181 
 
 Surface and Volume Properties
  Accessible surface: 524.984  Positive charged surface: 210.651  Negative charged surface: 314.333  Volume: 270.125
  Hydrophobic surface: 218.746  Hydrophilic surface: 306.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01243736
ENAMINE-ZINC01737017