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COMGENEX-ZINC04561785

 MMsINC code: MMs01146515
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CCCC)C
InChI:   InChI=1/C18H29N3O2S/c1-3-4-11-21(17(23)10-9-15-7-5-6-8-15)12-16(22)20-18-19-14(2)13-24-18/h13,15H,3-12H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -5.1657  SlogP: 3.98912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461398  Sterimol/B1: 2.25469  Sterimol/B2: 3.54998  Sterimol/B3: 3.74995
  Sterimol/B4: 10.378  Sterimol/L: 19.012 
 
 Surface and Volume Properties
  Accessible surface: 668.598  Positive charged surface: 475.246  Negative charged surface: 193.351  Volume: 355.125
  Hydrophobic surface: 549.831  Hydrophilic surface: 118.767
 
 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.