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CHEMBRIDGE-ZINC01069235

 MMsINC code: MMs00657774
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)N1CCCC1C(=O)N1CCCC1
InChI:   InChI=1/C19H25N3O3S/c1-2-25-18(24)14-7-9-15(10-8-14)20-19(26)22-13-5-6-16(22)17(23)21-11-3-4-12-21/h7-10,16H,2-6,11-13H2,1H3,(H,20,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=154.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.65606  SlogP: 2.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411378  Sterimol/B1: 2.85289  Sterimol/B2: 4.42631  Sterimol/B3: 5.08257
  Sterimol/B4: 6.37696  Sterimol/L: 19.361 
 
 Surface and Volume Properties
  Accessible surface: 653.144  Positive charged surface: 466.299  Negative charged surface: 186.846  Volume: 358.25
  Hydrophobic surface: 532.524  Hydrophilic surface: 120.62
 
 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.