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NCID-ZINC01601353

 MMsINC code: MMs02254288
Type: Neutral
Formula: C15H12N2O6S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2OCC(O)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C15H12N2O6S2/c1-2-5-16-14(20)12(25-15(16)24)7-9-6-10(17(21)22)3-4-11(9)23-8-13(18)19/h2-4,6-7H,1,5,8H2,(H,18,19)/b12-7-

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Potential Energy
Epot(MMFF94)=98.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.401 g/mol  logS: -5.57063  SlogP: 2.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291635  Sterimol/B1: 2.43731  Sterimol/B2: 4.76038  Sterimol/B3: 5.17172
  Sterimol/B4: 7.47593  Sterimol/L: 16.2306 
 
 Surface and Volume Properties
  Accessible surface: 585.955  Positive charged surface: 258.298  Negative charged surface: 327.656  Volume: 309.125
  Hydrophobic surface: 225.253  Hydrophilic surface: 360.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02254289
NCID-ZINC01601353