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OTAVA-ZINC05236917

 MMsINC code: MMs02590578
Type: Ionized
Formula: C10H10N3O2S-
SMILES:   S\C(=N\N=C/c1ccc(cc1)C(=O)[O-])\NC
InChI:   InChI=1/C10H11N3O2S/c1-11-10(16)13-12-6-7-2-4-8(5-3-7)9(14)15/h2-6H,1H3,(H,14,15)(H2,11,13,16)/p-1/b12-6-

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Potential Energy
Epot(MMFF94)=38.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -3.13929  SlogP: -0.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290617  Sterimol/B1: 2.27332  Sterimol/B2: 3.14046  Sterimol/B3: 3.2992
  Sterimol/B4: 5.85422  Sterimol/L: 14.2751 
 
 Surface and Volume Properties
  Accessible surface: 452.584  Positive charged surface: 257.347  Negative charged surface: 195.237  Volume: 214.625
  Hydrophobic surface: 247.434  Hydrophilic surface: 205.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02590577
OTAVA-ZINC05236917