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COMGENEX-ZINC06802078

 MMsINC code: MMs01211503
Type: Neutral
Formula: C21H26N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C21H26N4OS/c1-2-17-13-19(25-11-3-4-12-25)24-21(23-17)27-14-15-5-7-16(8-6-15)20(26)22-18-9-10-18/h5-8,13,18H,2-4,9-12,14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=90.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.532 g/mol  logS: -5.6835  SlogP: 4.09007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470742  Sterimol/B1: 2.35788  Sterimol/B2: 2.55502  Sterimol/B3: 5.65937
  Sterimol/B4: 9.64643  Sterimol/L: 20.8112 
 
 Surface and Volume Properties
  Accessible surface: 709.565  Positive charged surface: 474.379  Negative charged surface: 235.186  Volume: 379.875
  Hydrophobic surface: 521.111  Hydrophilic surface: 188.454
 
 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.