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ASINEX-ZINC00085325

 MMsINC code: MMs00072211
Type: Neutral
Formula: C17H20N4OS
SMILES:   S(CC(=O)N1c2c(cc(cc2)C)C(=CC1(C)C)C)c1[nH]ncn1
InChI:   InChI=1/C17H20N4OS/c1-11-5-6-14-13(7-11)12(2)8-17(3,4)21(14)15(22)9-23-16-18-10-19-20-16/h5-8,10H,9H2,1-4H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -5.58392  SlogP: 3.43392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112803  Sterimol/B1: 1.969  Sterimol/B2: 3.55883  Sterimol/B3: 4.4992
  Sterimol/B4: 9.88889  Sterimol/L: 14.8596 
 
 Surface and Volume Properties
  Accessible surface: 561.855  Positive charged surface: 356.648  Negative charged surface: 205.207  Volume: 311.625
  Hydrophobic surface: 353.076  Hydrophilic surface: 208.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.