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COMGENEX-ZINC04573501

 MMsINC code: MMs01148243
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CC(C)C
InChI:   InChI=1/C14H21N3O2S/c1-10(2)7-13(19)17(8-11-3-4-11)9-12(18)16-14-15-5-6-20-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.9932  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107966  Sterimol/B1: 2.19823  Sterimol/B2: 2.6757  Sterimol/B3: 4.90556
  Sterimol/B4: 8.13554  Sterimol/L: 15.4124 
 
 Surface and Volume Properties
  Accessible surface: 557.505  Positive charged surface: 374.092  Negative charged surface: 183.414  Volume: 290.75
  Hydrophobic surface: 385.217  Hydrophilic surface: 172.288
 
 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.