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COMGENEX-ZINC06722606

 MMsINC code: MMs01193258
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(CC2OCCC2)C(=O)C)c(N(C)C)cc1
InChI:   InChI=1/C21H27N3O3S/c1-15(25)24(14-18-6-4-10-27-18)13-16-12-17(8-9-19(16)23(2)3)22-21(26)20-7-5-11-28-20/h5,7-9,11-12,18H,4,6,10,13-14H2,1-3H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.83147  SlogP: 3.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15495  Sterimol/B1: 2.56104  Sterimol/B2: 3.1942  Sterimol/B3: 7.28302
  Sterimol/B4: 9.20518  Sterimol/L: 17.0318 
 
 Surface and Volume Properties
  Accessible surface: 683.171  Positive charged surface: 460.666  Negative charged surface: 222.505  Volume: 388.75
  Hydrophobic surface: 606.35  Hydrophilic surface: 76.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.