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COMGENEX-ZINC04781319

 MMsINC code: MMs01160065
Type: Neutral
Formula: C24H37N3O2S
SMILES:   s1cc(nc1CN(C(=O)C12CC3CC(C1)CC(C2)C3)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C24H37N3O2S/c1-15(2)11-25-22(28)20-14-30-21(26-20)13-27(12-16(3)4)23(29)24-8-17-5-18(9-24)7-19(6-17)10-24/h14-19H,5-13H2,1-4H3,(H,25,28)/t17-,18+,19-,24-

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Potential Energy
Epot(MMFF94)=141.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.645 g/mol  logS: -5.28489  SlogP: 4.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899529  Sterimol/B1: 2.7348  Sterimol/B2: 4.96324  Sterimol/B3: 6.16104
  Sterimol/B4: 6.65039  Sterimol/L: 17.1351 
 
 Surface and Volume Properties
  Accessible surface: 657.177  Positive charged surface: 456.566  Negative charged surface: 200.612  Volume: 428.5
  Hydrophobic surface: 525.574  Hydrophilic surface: 131.603
 
 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.