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COMGENEX-ZINC04928727

 MMsINC code: MMs01170642
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CCC(C)C)C
InChI:   InChI=1/C20H27N3O2S/c1-15(2)11-12-23(13-18(24)22-20-21-16(3)14-26-20)19(25)10-9-17-7-5-4-6-8-17/h4-8,14-15H,9-13H2,1-3H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.70902  SlogP: 3.89749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722811  Sterimol/B1: 3.6946  Sterimol/B2: 3.97223  Sterimol/B3: 4.02503
  Sterimol/B4: 8.064  Sterimol/L: 19.1573 
 
 Surface and Volume Properties
  Accessible surface: 700.577  Positive charged surface: 431.461  Negative charged surface: 269.115  Volume: 375.5
  Hydrophobic surface: 562.434  Hydrophilic surface: 138.143
 
 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.