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ASINEX-ZINC04853180

 MMsINC code: MMs00382811
Type: Neutral
Formula: C15H15N5O3S2
SMILES:   s1c(C(OC)=O)c(nc1NC(=O)CSc1nc2cccnc2n1C)C
InChI:   InChI=1/C15H15N5O3S2/c1-8-11(13(22)23-3)25-14(17-8)19-10(21)7-24-15-18-9-5-4-6-16-12(9)20(15)2/h4-6H,7H2,1-3H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.449 g/mol  logS: -5.61649  SlogP: 2.60982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519688  Sterimol/B1: 2.39976  Sterimol/B2: 2.50944  Sterimol/B3: 2.51236
  Sterimol/B4: 7.5783  Sterimol/L: 20.1365 
 
 Surface and Volume Properties
  Accessible surface: 632.629  Positive charged surface: 438.142  Negative charged surface: 194.487  Volume: 327.5
  Hydrophobic surface: 459.488  Hydrophilic surface: 173.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.