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ASINEX-ZINC01224130

 MMsINC code: MMs00232675
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1)NCC
InChI:   InChI=1/C19H25N3O2S/c1-3-20-19(25)22(12-16-5-4-8-24-16)11-15-10-14-9-13(2)6-7-17(14)21-18(15)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,25)(H,21,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.08231  SlogP: 2.70592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200381  Sterimol/B1: 2.51546  Sterimol/B2: 3.22011  Sterimol/B3: 6.08204
  Sterimol/B4: 7.88948  Sterimol/L: 14.8428 
 
 Surface and Volume Properties
  Accessible surface: 597.518  Positive charged surface: 409.758  Negative charged surface: 187.76  Volume: 350
  Hydrophobic surface: 471.145  Hydrophilic surface: 126.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.