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COMGENEX-ZINC06801847

 MMsINC code: MMs01211245
Type: Neutral
Formula: C23H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCC1OCCC1)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C23H30N4O2S/c1-16-17(2)25-23(26-21(16)27-10-3-4-11-27)30-15-18-7-5-8-19(13-18)22(28)24-14-20-9-6-12-29-20/h5,7-8,13,20H,3-4,6,9-12,14-15H2,1-2H3,(H,24,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=103.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -5.78484  SlogP: 4.16114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509277  Sterimol/B1: 2.78677  Sterimol/B2: 4.13568  Sterimol/B3: 6.27882
  Sterimol/B4: 7.37593  Sterimol/L: 21.1376 
 
 Surface and Volume Properties
  Accessible surface: 766.185  Positive charged surface: 545.681  Negative charged surface: 220.505  Volume: 422.5
  Hydrophobic surface: 649.19  Hydrophilic surface: 116.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.