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ASINEX-ZINC00112273

 MMsINC code: MMs00076789
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C15H14N4O3S/c1-8(2)12-17-18-15(23-12)16-11(20)7-19-13(21)9-5-3-4-6-10(9)14(19)22/h3-6,8H,7H2,1-2H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.2652  SlogP: 1.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655481  Sterimol/B1: 2.63265  Sterimol/B2: 2.75084  Sterimol/B3: 5.24397
  Sterimol/B4: 5.29152  Sterimol/L: 17.158 
 
 Surface and Volume Properties
  Accessible surface: 568.411  Positive charged surface: 308.204  Negative charged surface: 260.207  Volume: 290.5
  Hydrophobic surface: 357.904  Hydrophilic surface: 210.507
 
 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.