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ENAMINE-ZINC06880456

 MMsINC code: MMs01708854
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1cc(nc1NC(=O)C1CC(=O)N(C1)C1CCCC1)-c1cc(n(C)c1C)C
InChI:   InChI=1/C20H26N4O2S/c1-12-8-16(13(2)23(12)3)17-11-27-20(21-17)22-19(26)14-9-18(25)24(10-14)15-6-4-5-7-15/h8,11,14-15H,4-7,9-10H2,1-3H3,(H,21,22,26)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -3.22727  SlogP: 3.85424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230009  Sterimol/B1: 3.15878  Sterimol/B2: 3.26898  Sterimol/B3: 3.84378
  Sterimol/B4: 5.87892  Sterimol/L: 20.4518 
 
 Surface and Volume Properties
  Accessible surface: 668.637  Positive charged surface: 443.32  Negative charged surface: 219.714  Volume: 373
  Hydrophobic surface: 553.555  Hydrophilic surface: 115.082
 
 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.