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COMGENEX-ZINC04375816

 MMsINC code: MMs01133958
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CC(C)(C)C
InChI:   InChI=1/C15H23N3O2S/c1-15(2,3)8-13(20)18(9-11-4-5-11)10-12(19)17-14-16-6-7-21-14/h6-7,11H,4-5,8-10H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.50842  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110196  Sterimol/B1: 2.1067  Sterimol/B2: 3.61478  Sterimol/B3: 4.91137
  Sterimol/B4: 8.04455  Sterimol/L: 15.4683 
 
 Surface and Volume Properties
  Accessible surface: 573.428  Positive charged surface: 382.291  Negative charged surface: 191.138  Volume: 305
  Hydrophobic surface: 400.237  Hydrophilic surface: 173.191
 
 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.