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COMGENEX-ZINC04760809

 MMsINC code: MMs01158379
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCc1ccccc1)CCCCCC
InChI:   InChI=1/C20H27N3O2S/c1-2-3-4-8-14-23(16-18(24)22-20-21-13-15-26-20)19(25)12-11-17-9-6-5-7-10-17/h5-7,9-10,13,15H,2-4,8,11-12,14,16H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.91085  SlogP: 4.12327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059235  Sterimol/B1: 2.92205  Sterimol/B2: 4.02065  Sterimol/B3: 5.0736
  Sterimol/B4: 9.19381  Sterimol/L: 18.703 
 
 Surface and Volume Properties
  Accessible surface: 707.567  Positive charged surface: 467.911  Negative charged surface: 239.656  Volume: 375.125
  Hydrophobic surface: 591.148  Hydrophilic surface: 116.419
 
 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.