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COMGENEX-ZINC04408654

 MMsINC code: MMs01137294
Type: Neutral
Formula: C17H26N2O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CCC1CCCC1)C(OC)=O
InChI:   InChI=1/C17H26N2O3S/c1-12(2)19(16(20)9-8-13-6-4-5-7-13)10-15-18-14(11-23-15)17(21)22-3/h11-13H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.472 g/mol  logS: -3.99873  SlogP: 3.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686579  Sterimol/B1: 2.18364  Sterimol/B2: 3.33789  Sterimol/B3: 5.09835
  Sterimol/B4: 9.53845  Sterimol/L: 15.4598 
 
 Surface and Volume Properties
  Accessible surface: 617.848  Positive charged surface: 445.48  Negative charged surface: 172.368  Volume: 331.75
  Hydrophobic surface: 507.269  Hydrophilic surface: 110.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.