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COMGENEX-ZINC06728151

 MMsINC code: MMs01196258
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1CN(C(=O)C1N(CCC1)C(=O)C)Cc1ccccc1
InChI:   InChI=1/C18H21N3O2S/c1-14(22)21-10-5-8-16(21)18(23)20(13-17-19-9-11-24-17)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -2.52069  SlogP: 3.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108787  Sterimol/B1: 2.25552  Sterimol/B2: 2.72025  Sterimol/B3: 3.98728
  Sterimol/B4: 11.4969  Sterimol/L: 13.1512 
 
 Surface and Volume Properties
  Accessible surface: 567.254  Positive charged surface: 371.381  Negative charged surface: 195.872  Volume: 328.375
  Hydrophobic surface: 507.793  Hydrophilic surface: 59.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.