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COMGENEX-ZINC04425181

 MMsINC code: MMs01139241
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C)-c1ccccc1
InChI:   InChI=1/C19H26N4O2S/c1-4-6-10-14(5-2)17(25)20-13(3)16(24)21-19-23-22-18(26-19)15-11-8-7-9-12-15/h7-9,11-14H,4-6,10H2,1-3H3,(H,20,25)(H,21,23,24)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -7.1824  SlogP: 3.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058048  Sterimol/B1: 2.08682  Sterimol/B2: 3.0328  Sterimol/B3: 5.85017
  Sterimol/B4: 8.88662  Sterimol/L: 21.284 
 
 Surface and Volume Properties
  Accessible surface: 689.533  Positive charged surface: 423.491  Negative charged surface: 266.042  Volume: 370.125
  Hydrophobic surface: 510.729  Hydrophilic surface: 178.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.