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KEYORGANICS-ZINC01395052

 MMsINC code: MMs02102490
Type: Ionized
Formula: C9H9N4O2S+
SMILES:   S1\C(=C/c2occc2)\C(=O)N=C1NC(=[NH2+])N
InChI:   InChI=1/C9H8N4O2S/c10-8(11)13-9-12-7(14)6(16-9)4-5-2-1-3-15-5/h1-4H,(H4,10,11,12,13,14)/p+1/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-87.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -3.44789  SlogP: -1.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40367e-08  Sterimol/B1: 2.185  Sterimol/B2: 2.185  Sterimol/B3: 3.55561
  Sterimol/B4: 5.4892  Sterimol/L: 14.9957 
 
 Surface and Volume Properties
  Accessible surface: 436.832  Positive charged surface: 248.639  Negative charged surface: 188.193  Volume: 202.625
  Hydrophobic surface: 182.184  Hydrophilic surface: 254.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs02102489
KEYORGANICS-ZINC01395052