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CHEMDIV-ZINC06877770

 MMsINC code: MMs01053267
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(C(CC)C(=O)Nc1c(cccc1CC)CC)c1[nH]c2cccnc2n1
InChI:   InChI=1/C20H24N4OS/c1-4-13-9-7-10-14(5-2)17(13)23-19(25)16(6-3)26-20-22-15-11-8-12-21-18(15)24-20/h7-12,16H,4-6H2,1-3H3,(H,23,25)(H,21,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -7.28343  SlogP: 4.59204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954303  Sterimol/B1: 2.39809  Sterimol/B2: 4.92368  Sterimol/B3: 6.02312
  Sterimol/B4: 6.89198  Sterimol/L: 15.0108 
 
 Surface and Volume Properties
  Accessible surface: 605.441  Positive charged surface: 379.138  Negative charged surface: 226.303  Volume: 363.125
  Hydrophobic surface: 438.137  Hydrophilic surface: 167.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.