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ASINEX-ZINC00076915

 MMsINC code: MMs00070256
Type: Neutral
Formula: C16H16N4O3S
SMILES:   s1c(nnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C16H16N4O3S/c1-9(2)13-18-19-16(24-13)17-12(21)7-8-20-14(22)10-5-3-4-6-11(10)15(20)23/h3-6,9H,7-8H2,1-2H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -4.14712  SlogP: 2.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222119  Sterimol/B1: 2.7492  Sterimol/B2: 2.87403  Sterimol/B3: 4.10058
  Sterimol/B4: 5.24613  Sterimol/L: 19.9251 
 
 Surface and Volume Properties
  Accessible surface: 599.431  Positive charged surface: 333.096  Negative charged surface: 266.334  Volume: 304.5
  Hydrophobic surface: 393.628  Hydrophilic surface: 205.803
 
 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.