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OTAVA-ZINC05236917

 MMsINC code: MMs02590577
Type: Neutral
Formula: C10H11N3O2S
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)/b12-6-

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Potential Energy
Epot(MMFF94)=73.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.87884  SlogP: 1.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662479  Sterimol/B1: 2.34005  Sterimol/B2: 2.40572  Sterimol/B3: 2.90685
  Sterimol/B4: 6.39306  Sterimol/L: 13.9613 
 
 Surface and Volume Properties
  Accessible surface: 440.398  Positive charged surface: 279.909  Negative charged surface: 160.489  Volume: 212.75
  Hydrophobic surface: 233.984  Hydrophilic surface: 206.414
 
 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


MMs02590578
OTAVA-ZINC05236917