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COMGENEX-ZINC00326531

 MMsINC code: MMs01123403
Type: Neutral
Formula: C15H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)C1CCCCC1
InChI:   InChI=1/C15H21N3O2S/c19-13(17-15-16-8-9-21-15)10-18(14(20)11-6-7-11)12-4-2-1-3-5-12/h8-9,11-12H,1-7,10H2,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -2.90492  SlogP: 2.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163877  Sterimol/B1: 2.56683  Sterimol/B2: 2.56783  Sterimol/B3: 4.70046
  Sterimol/B4: 9.13395  Sterimol/L: 13.7351 
 
 Surface and Volume Properties
  Accessible surface: 544.484  Positive charged surface: 365.213  Negative charged surface: 179.271  Volume: 293
  Hydrophobic surface: 438.779  Hydrophilic surface: 105.705
 
 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.