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ENAMINE-ZINC03618573

 MMsINC code: MMs01525578
Type: Neutral
Formula: C13H13N3O5S2
SMILES:   S1CC(=O)N(CCNC(=O)COc2ccc([N+](=O)[O-])cc2)C1=S
InChI:   InChI=1/C13H13N3O5S2/c17-11(14-5-6-15-12(18)8-23-13(15)22)7-21-10-3-1-9(2-4-10)16(19)20/h1-4H,5-8H2,(H,14,17)

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Potential Energy
Epot(MMFF94)=66.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.395 g/mol  logS: -5.30191  SlogP: 0.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028896  Sterimol/B1: 2.87829  Sterimol/B2: 3.87273  Sterimol/B3: 4.81877
  Sterimol/B4: 5.10731  Sterimol/L: 19.6014 
 
 Surface and Volume Properties
  Accessible surface: 582.183  Positive charged surface: 267.784  Negative charged surface: 314.399  Volume: 290.5
  Hydrophobic surface: 287.065  Hydrophilic surface: 295.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.