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COMGENEX-ZINC06683466

 MMsINC code: MMs01181639
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1ccnc1CN(C(=O)CN1Cc2c(cccc2)C1=O)CCCC
InChI:   InChI=1/C18H21N3O2S/c1-2-3-9-20(12-16-19-8-10-24-16)17(22)13-21-11-14-6-4-5-7-15(14)18(21)23/h4-8,10H,2-3,9,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.12755  SlogP: 3.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761092  Sterimol/B1: 2.08067  Sterimol/B2: 3.55341  Sterimol/B3: 3.88387
  Sterimol/B4: 11.0002  Sterimol/L: 15.011 
 
 Surface and Volume Properties
  Accessible surface: 609.517  Positive charged surface: 389.262  Negative charged surface: 220.254  Volume: 330.5
  Hydrophobic surface: 504.215  Hydrophilic surface: 105.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.