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IFLAB-ZINC04482868

 MMsINC code: MMs02053596
Type: Ionized
Formula: C12H12N3O2S-
SMILES:   S\C(=N\N=C/c1ccc(cc1)C(=O)[O-])\NCC=C
InChI:   InChI=1/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/p-1/b14-8-

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Potential Energy
Epot(MMFF94)=36.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -3.63552  SlogP: 0.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306353  Sterimol/B1: 2.64464  Sterimol/B2: 3.18345  Sterimol/B3: 3.27252
  Sterimol/B4: 7.10863  Sterimol/L: 15.2691 
 
 Surface and Volume Properties
  Accessible surface: 503.984  Positive charged surface: 262.716  Negative charged surface: 241.267  Volume: 244.875
  Hydrophobic surface: 251.905  Hydrophilic surface: 252.079
 
 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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MMs02053595
IFLAB-ZINC04482868