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ASINEX-ZINC05001708

 MMsINC code: MMs00430992
Type: Neutral
Formula: C15H20N4OS
SMILES:   S(C)c1nnc(n1CC)CNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C15H20N4OS/c1-4-11-6-8-12(9-7-11)14(20)16-10-13-17-18-15(21-3)19(13)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -4.56273  SlogP: 3.04507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801362  Sterimol/B1: 2.78401  Sterimol/B2: 3.2607  Sterimol/B3: 5.2952
  Sterimol/B4: 6.26814  Sterimol/L: 17.5105 
 
 Surface and Volume Properties
  Accessible surface: 574.098  Positive charged surface: 337.975  Negative charged surface: 236.123  Volume: 299
  Hydrophobic surface: 405.211  Hydrophilic surface: 168.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.