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ASINEX-ZINC00888703

 MMsINC code: MMs00208969
Type: Neutral
Formula: C18H15N5O2S
SMILES:   s1cc(nc1Nc1cc([N+](=O)[O-])ccc1)-c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H15N5O2S/c1-11-6-7-22-16(8-11)19-12(2)17(22)15-10-26-18(21-15)20-13-4-3-5-14(9-13)23(24)25/h3-10H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.417 g/mol  logS: -5.50541  SlogP: 4.85442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112011  Sterimol/B1: 2.63741  Sterimol/B2: 2.985  Sterimol/B3: 3.34621
  Sterimol/B4: 6.98896  Sterimol/L: 19.6539 
 
 Surface and Volume Properties
  Accessible surface: 603.538  Positive charged surface: 289.703  Negative charged surface: 313.834  Volume: 325.125
  Hydrophobic surface: 461.74  Hydrophilic surface: 141.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.