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PUBCHEM-ZINC05283060

 MMsINC code: MMs03231495
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   S1C(CNc2ccc([N+](=O)[O-])cc2)C(=O)N(CC=C)C1=S
InChI:   InChI=1/C13H13N3O3S2/c1-2-7-15-12(17)11(21-13(15)20)8-14-9-3-5-10(6-4-9)16(18)19/h2-6,11,14H,1,7-8H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -5.37165  SlogP: 2.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488009  Sterimol/B1: 2.51642  Sterimol/B2: 3.81551  Sterimol/B3: 4.69559
  Sterimol/B4: 6.12214  Sterimol/L: 16.7161 
 
 Surface and Volume Properties
  Accessible surface: 536.833  Positive charged surface: 230.141  Negative charged surface: 306.691  Volume: 277.375
  Hydrophobic surface: 255.892  Hydrophilic surface: 280.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.