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IBS-ZINC02272614

 MMsINC code: MMs01820700
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(ncnc2NCCO)c2c3CC(OCc3c(nc12)CC)(C)C
InChI:   InChI=1/C18H22N4O2S/c1-4-12-11-8-24-18(2,3)7-10(11)13-14-15(25-17(13)22-12)16(19-5-6-23)21-9-20-14/h9,23H,4-8H2,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.48484  SlogP: 3.32374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432565  Sterimol/B1: 2.2319  Sterimol/B2: 2.82956  Sterimol/B3: 3.56853
  Sterimol/B4: 9.01593  Sterimol/L: 15.6747 
 
 Surface and Volume Properties
  Accessible surface: 596.723  Positive charged surface: 432.603  Negative charged surface: 158.942  Volume: 332.125
  Hydrophobic surface: 377.341  Hydrophilic surface: 219.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.