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CHEMBLOCK-ZINC01428837

 MMsINC code: MMs00522604
Type: Neutral
Formula: C13H11N5O3S
SMILES:   s1c2c(nc1NC(=O)Cn1nc([N+](=O)[O-])cc1C)cccc2
InChI:   InChI=1/C13H11N5O3S/c1-8-6-11(18(20)21)16-17(8)7-12(19)15-13-14-9-4-2-3-5-10(9)22-13/h2-6H,7H2,1H3,(H,14,15,19)

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Potential Energy
Epot(MMFF94)=81.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.329 g/mol  logS: -4.41309  SlogP: 2.61452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070979  Sterimol/B1: 2.14887  Sterimol/B2: 2.40808  Sterimol/B3: 5.63131
  Sterimol/B4: 6.01747  Sterimol/L: 17.0129 
 
 Surface and Volume Properties
  Accessible surface: 533.017  Positive charged surface: 259.386  Negative charged surface: 273.631  Volume: 263.5
  Hydrophobic surface: 338.714  Hydrophilic surface: 194.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.