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COMGENEX-ZINC06358694

 MMsINC code: MMs01175969
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CCN(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C25H30N2O2S/c1-3-22(20-7-5-4-6-8-20)24(29)26-15-13-25(14-16-26)27(17-18-30-25)23(28)21-11-9-19(2)10-12-21/h4-12,22H,3,13-18H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -6.26094  SlogP: 4.69652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103531  Sterimol/B1: 2.45241  Sterimol/B2: 3.80657  Sterimol/B3: 5.35446
  Sterimol/B4: 9.87615  Sterimol/L: 17.6735 
 
 Surface and Volume Properties
  Accessible surface: 674.152  Positive charged surface: 435.776  Negative charged surface: 238.376  Volume: 414.25
  Hydrophobic surface: 598.007  Hydrophilic surface: 76.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.