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IFLAB-ZINC05016968

 MMsINC code: MMs02069729
Type: Neutral
Formula: C16H13N5O3S2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13N5O3S2/c22-14(10-25-15-17-5-2-6-18-15)20-16-19-9-13(26-16)8-11-3-1-4-12(7-11)21(23)24/h1-7,9H,8,10H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=67.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.444 g/mol  logS: -6.12476  SlogP: 3.16287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528163  Sterimol/B1: 2.34461  Sterimol/B2: 3.16366  Sterimol/B3: 5.73777
  Sterimol/B4: 6.00513  Sterimol/L: 19.913 
 
 Surface and Volume Properties
  Accessible surface: 633.807  Positive charged surface: 356.185  Negative charged surface: 277.621  Volume: 326.75
  Hydrophobic surface: 416.773  Hydrophilic surface: 217.034
 
 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.