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COMGENEX-ZINC04905682

 MMsINC code: MMs01166819
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCC(C)C)C
InChI:   InChI=1/C22H31N3O2S/c1-5-6-7-18-8-10-19(11-9-18)21(27)25(13-12-16(2)3)15-20(26)24-22-23-14-17(4)28-22/h8-11,14,16H,5-7,12-13,15H2,1-4H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=140.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.78521  SlogP: 4.92109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622577  Sterimol/B1: 2.71639  Sterimol/B2: 4.02207  Sterimol/B3: 4.44763
  Sterimol/B4: 11.1024  Sterimol/L: 19.1485 
 
 Surface and Volume Properties
  Accessible surface: 746.142  Positive charged surface: 496.319  Negative charged surface: 249.823  Volume: 406.5
  Hydrophobic surface: 601.545  Hydrophilic surface: 144.597
 
 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.