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CHEMSTAR-ZINC04554516

MMsINC code: MMs01118094

Type: Ionized
Formula: C9H9N2O3S-
SMILES:   S1C2N(C(=O)C2N)C(C(=O)[O-])=C(C1)C=C
InChI:   InChI=1/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/p-1/t5-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -2.1657  SlogP: -1.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747872  Sterimol/B1: 2.96228  Sterimol/B2: 3.19688  Sterimol/B3: 3.51549
  Sterimol/B4: 5.43719  Sterimol/L: 11.9589 
 
 Surface and Volume Properties
  Accessible surface: 394.321  Positive charged surface: 154.001  Negative charged surface: 201.075  Volume: 192.875
  Hydrophobic surface: 133.92  Hydrophilic surface: 260.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01118093
CHEMSTAR-ZINC04554516