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IFLAB-ZINC02722536

 MMsINC code: MMs02002168
Type: Neutral
Formula: C20H24N4OS
SMILES:   S=C(N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C)NC
InChI:   InChI=1/C20H24N4OS/c1-14-17(18-11-16(25-3)6-7-19(18)23-14)8-10-24(20(26)21-2)13-15-5-4-9-22-12-15/h4-7,9,11-12,23H,8,10,13H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -3.94472  SlogP: 3.69529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873915  Sterimol/B1: 2.33538  Sterimol/B2: 2.92335  Sterimol/B3: 5.39597
  Sterimol/B4: 9.6347  Sterimol/L: 16.5028 
 
 Surface and Volume Properties
  Accessible surface: 631.391  Positive charged surface: 442.514  Negative charged surface: 183.882  Volume: 363.375
  Hydrophobic surface: 521.337  Hydrophilic surface: 110.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.