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COMGENEX-ZINC06802153

 MMsINC code: MMs01211581
Type: Neutral
Formula: C21H30N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)NCC(C)C)c1nc(cc(n1)N(C)C)C(C)C
InChI:   InChI=1/C21H30N4OS/c1-14(2)12-22-20(26)17-9-7-8-16(10-17)13-27-21-23-18(15(3)4)11-19(24-21)25(5)6/h7-11,14-15H,12-13H2,1-6H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=49.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -5.51126  SlogP: 4.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557623  Sterimol/B1: 2.27718  Sterimol/B2: 4.97568  Sterimol/B3: 5.93681
  Sterimol/B4: 6.81522  Sterimol/L: 21.1068 
 
 Surface and Volume Properties
  Accessible surface: 729.058  Positive charged surface: 515.287  Negative charged surface: 213.771  Volume: 396.875
  Hydrophobic surface: 540.174  Hydrophilic surface: 188.884
 
 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.