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PUBCHEM-ZINC01358334

 MMsINC code: MMs02799244
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)=61.7548 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: 0.0467881  Sterimol/B1: 3.04062  Sterimol/B2: 3.06529  Sterimol/B3: 4.54983
  Sterimol/B4: 6.41545  Sterimol/L: 19.8932 
 
 Surface and Volume Properties
  Accessible surface: 630.216  Positive charged surface: 427.756  Negative charged surface: 202.46  Volume: 334.875
  Hydrophobic surface: 517.562  Hydrophilic surface: 112.654
 
 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.