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ASINEX-ZINC01325376

 MMsINC code: MMs00234924
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S=C(NC)N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2)CC1
InChI:   InChI=1/C18H26N4O2S/c1-13(23)20-16(12-14-6-4-3-5-7-14)17(24)21-15-8-10-22(11-9-15)18(25)19-2/h3-7,15-16H,8-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.68617  SlogP: 0.81867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494373  Sterimol/B1: 2.29788  Sterimol/B2: 3.31921  Sterimol/B3: 3.96883
  Sterimol/B4: 8.75302  Sterimol/L: 18.8747 
 
 Surface and Volume Properties
  Accessible surface: 639.333  Positive charged surface: 435.296  Negative charged surface: 204.037  Volume: 353.375
  Hydrophobic surface: 504.19  Hydrophilic surface: 135.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.