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PUBCHEM-ZINC01358340

 MMsINC code: MMs02799248
Type: Neutral
Formula: C18H24N4OS
SMILES:   S=C(NCC1OCCC1)N1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H24N4OS/c24-18(19-11-14-6-4-10-23-14)22-9-3-5-13(12-22)17-20-15-7-1-2-8-16(15)21-17/h1-2,7-8,13-14H,3-6,9-12H2,(H,19,24)(H,20,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.15477  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431854  Sterimol/B1: 3.16631  Sterimol/B2: 3.40001  Sterimol/B3: 4.46985
  Sterimol/B4: 6.11918  Sterimol/L: 19.847 
 
 Surface and Volume Properties
  Accessible surface: 628.121  Positive charged surface: 427.175  Negative charged surface: 200.945  Volume: 333.25
  Hydrophobic surface: 514.103  Hydrophilic surface: 114.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.