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CHEMDIV-ZINC05010620

 MMsINC code: MMs00978652
Type: Neutral
Formula: C19H25N3OS
SMILES:   s1c2c(nc1C=1C(=O)CN(CC(CCCC)CC)C=1N)cccc2
InChI:   InChI=1/C19H25N3OS/c1-3-5-8-13(4-2)11-22-12-15(23)17(18(22)20)19-21-14-9-6-7-10-16(14)24-19/h6-7,9-10,13H,3-5,8,11-12,20H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.37336  SlogP: 4.0247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807816  Sterimol/B1: 2.47507  Sterimol/B2: 3.01652  Sterimol/B3: 4.61422
  Sterimol/B4: 9.16369  Sterimol/L: 17.1935 
 
 Surface and Volume Properties
  Accessible surface: 618.88  Positive charged surface: 411.174  Negative charged surface: 207.706  Volume: 341.25
  Hydrophobic surface: 461.494  Hydrophilic surface: 157.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.