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OTAVA-ZINC01770268

 MMsINC code: MMs02561549
Type: Neutral
Formula: C10H11N3O2S
SMILES:   S(\C(=N\N=C/c1ccc(cc1)C(O)=O)\N)C
InChI:   InChI=1/C10H11N3O2S/c1-16-10(11)13-12-6-7-2-4-8(5-3-7)9(14)15/h2-6H,1H3,(H2,11,13)(H,14,15)/b12-6-

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Potential Energy
Epot(MMFF94)=76.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.98825  SlogP: 1.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522301  Sterimol/B1: 2.35548  Sterimol/B2: 2.38782  Sterimol/B3: 4.11436
  Sterimol/B4: 4.91346  Sterimol/L: 15.56 
 
 Surface and Volume Properties
  Accessible surface: 443.85  Positive charged surface: 254.842  Negative charged surface: 189.009  Volume: 212.875
  Hydrophobic surface: 216.281  Hydrophilic surface: 227.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02561550
OTAVA-ZINC01770268