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ASINEX-ZINC04132968

 MMsINC code: MMs00308854
Type: Neutral
Formula: C18H25N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO)NCC
InChI:   InChI=1/C18H25N3O2S/c1-4-19-18(24)21(6-5-7-22)11-15-10-14-8-12(2)13(3)9-16(14)20-17(15)23/h8-10,22H,4-7,11H2,1-3H3,(H,19,24)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -4.86044  SlogP: 2.21774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110838  Sterimol/B1: 2.34246  Sterimol/B2: 3.456  Sterimol/B3: 4.35975
  Sterimol/B4: 10.8115  Sterimol/L: 14.181 
 
 Surface and Volume Properties
  Accessible surface: 598.557  Positive charged surface: 391.27  Negative charged surface: 207.287  Volume: 339.75
  Hydrophobic surface: 411.138  Hydrophilic surface: 187.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.