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COMGENEX-ZINC04794055

 MMsINC code: MMs01161276
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)CCCCCC
InChI:   InChI=1/C16H25N3O2S/c1-2-3-4-5-10-19(15(21)13-7-6-8-13)12-14(20)18-16-17-9-11-22-16/h9,11,13H,2-8,10,12H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -4.02364  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625421  Sterimol/B1: 3.09801  Sterimol/B2: 3.74703  Sterimol/B3: 4.818
  Sterimol/B4: 6.82377  Sterimol/L: 17.5522 
 
 Surface and Volume Properties
  Accessible surface: 608.66  Positive charged surface: 332.171  Negative charged surface: 136.505  Volume: 323.75
  Hydrophobic surface: 499.29  Hydrophilic surface: 109.37
 
 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.