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ENAMINE-ZINC03453558

 MMsINC code: MMs01452322
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cccc1-c1nc(N2CCCC2C(=O)N)c2c(n1)cccc2
InChI:   InChI=1/C17H16N4OS/c18-15(22)13-7-3-9-21(13)17-11-5-1-2-6-12(11)19-16(20-17)14-8-4-10-23-14/h1-2,4-6,8,10,13H,3,7,9H2,(H2,18,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.51224  SlogP: 2.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109991  Sterimol/B1: 2.9039  Sterimol/B2: 3.65513  Sterimol/B3: 4.17608
  Sterimol/B4: 9.6697  Sterimol/L: 13.4612 
 
 Surface and Volume Properties
  Accessible surface: 543.694  Positive charged surface: 303.622  Negative charged surface: 236.228  Volume: 296.25
  Hydrophobic surface: 415.589  Hydrophilic surface: 128.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.