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COMGENEX-ZINC04762285

 MMsINC code: MMs01158628
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C(C)(C)C)CCCCC
InChI:   InChI=1/C21H29N3O2S/c1-5-6-7-13-24(15-18(25)23-20-22-12-14-27-20)19(26)16-8-10-17(11-9-16)21(2,3)4/h8-12,14H,5-7,13,15H2,1-4H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=103.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -6.47182  SlogP: 4.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589008  Sterimol/B1: 3.44837  Sterimol/B2: 3.60998  Sterimol/B3: 3.92325
  Sterimol/B4: 9.95175  Sterimol/L: 17.9379 
 
 Surface and Volume Properties
  Accessible surface: 687.107  Positive charged surface: 453.185  Negative charged surface: 233.922  Volume: 390.25
  Hydrophobic surface: 522.891  Hydrophilic surface: 164.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.