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NCID-ZINC01703399

 MMsINC code: MMs02332453
Type: Ionized
Formula: C9H10N4O3S
SMILES:   S(=O)(=O)([O-])c1ccc(-n2nn[n+](c2)CC)cc1
InChI:   InChI=1/C9H10N4O3S/c1-2-12-7-13(11-10-12)8-3-5-9(6-4-8)17(14,15)16/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=33.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.27 g/mol  logS: -1.37175  SlogP: -0.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333054  Sterimol/B1: 2.61076  Sterimol/B2: 3.32664  Sterimol/B3: 3.45472
  Sterimol/B4: 4.26477  Sterimol/L: 14.9592 
 
 Surface and Volume Properties
  Accessible surface: 438.442  Positive charged surface: 245.818  Negative charged surface: 192.624  Volume: 208.5
  Hydrophobic surface: 269.516  Hydrophilic surface: 168.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs02332452
NCID-ZINC01703399