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CHEMDIV-ZINC00109494

 MMsINC code: MMs00833239
Type: Neutral
Formula: C18H23N3S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCC=1CCCCC=1
InChI:   InChI=1/C18H23N3S/c1-2-6-13(7-3-1)10-11-19-17-16-14-8-4-5-9-15(14)22-18(16)21-12-20-17/h6,12H,1-5,7-11H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.469 g/mol  logS: -5.71655  SlogP: 4.87244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521583  Sterimol/B1: 2.45775  Sterimol/B2: 3.30867  Sterimol/B3: 3.57809
  Sterimol/B4: 8.54212  Sterimol/L: 16.6545 
 
 Surface and Volume Properties
  Accessible surface: 569.473  Positive charged surface: 420.685  Negative charged surface: 143.318  Volume: 313.125
  Hydrophobic surface: 479.381  Hydrophilic surface: 90.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.