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ASINEX-ZINC00106273

 MMsINC code: MMs00075964
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1c2c(ncnc2NC(CC)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -5.18133  SlogP: 4.56757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457882  Sterimol/B1: 2.22405  Sterimol/B2: 2.36575  Sterimol/B3: 5.27049
  Sterimol/B4: 6.95856  Sterimol/L: 17.9686 
 
 Surface and Volume Properties
  Accessible surface: 595.199  Positive charged surface: 410.413  Negative charged surface: 179.373  Volume: 328.125
  Hydrophobic surface: 407.83  Hydrophilic surface: 187.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.