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ENAMINE-ZINC03287471

 MMsINC code: MMs01351284
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S=C(NCC)N\N=C\c1ccccc1C(O)=O
InChI:   InChI=1/C11H13N3O2S/c1-2-12-11(17)14-13-7-8-5-3-4-6-9(8)10(15)16/h3-7H,2H2,1H3,(H,15,16)(H2,12,14,17)/b13-7+

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Potential Energy
Epot(MMFF94)=47.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.94315  SlogP: 1.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114797  Sterimol/B1: 2.34324  Sterimol/B2: 2.78508  Sterimol/B3: 3.58661
  Sterimol/B4: 6.65791  Sterimol/L: 14.1337 
 
 Surface and Volume Properties
  Accessible surface: 482.666  Positive charged surface: 279.314  Negative charged surface: 203.351  Volume: 232.5
  Hydrophobic surface: 250.184  Hydrophilic surface: 232.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01351285
ENAMINE-ZINC03287471