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ASINEX-ZINC00894558

 MMsINC code: MMs00210909
Type: Neutral
Formula: C19H20N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)C(=O)c3ccccc3)c2cc1CC
InChI:   InChI=1/C19H20N4OS/c1-2-15-12-16-17(20-13-21-18(16)25-15)22-8-10-23(11-9-22)19(24)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.28982  SlogP: 3.21607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832628  Sterimol/B1: 2.55362  Sterimol/B2: 3.07852  Sterimol/B3: 4.44699
  Sterimol/B4: 8.90083  Sterimol/L: 15.232 
 
 Surface and Volume Properties
  Accessible surface: 599.778  Positive charged surface: 392.882  Negative charged surface: 202.426  Volume: 334
  Hydrophobic surface: 461.425  Hydrophilic surface: 138.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.