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CHEMDIV-ZINC02292435

 MMsINC code: MMs00873179
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2c(ncnc2NCC=C)c2c3CC(OCc3c(nc12)C)(C)C
InChI:   InChI=1/C18H20N4OS/c1-5-6-19-16-15-14(20-9-21-16)13-11-7-18(3,4)23-8-12(11)10(2)22-17(13)24-15/h5,9H,1,6-8H2,2-4H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -4.98184  SlogP: 4.26349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370165  Sterimol/B1: 2.39368  Sterimol/B2: 2.91564  Sterimol/B3: 3.56151
  Sterimol/B4: 8.67306  Sterimol/L: 16.6521 
 
 Surface and Volume Properties
  Accessible surface: 580.562  Positive charged surface: 387.178  Negative charged surface: 188.347  Volume: 321.75
  Hydrophobic surface: 375.494  Hydrophilic surface: 205.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.