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COMGENEX-ZINC06676836

 MMsINC code: MMs01179213
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2c(cc1C(=O)N(Cc1cccnc1)CC(NC(OC(C)(C)C)=O)C)cccc2
InChI:   InChI=1/C23H27N3O3S/c1-16(25-22(28)29-23(2,3)4)14-26(15-17-8-7-11-24-13-17)21(27)20-12-18-9-5-6-10-19(18)30-20/h5-13,16H,14-15H2,1-4H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.14636  SlogP: 5.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190272  Sterimol/B1: 2.10881  Sterimol/B2: 6.13147  Sterimol/B3: 6.86857
  Sterimol/B4: 9.19479  Sterimol/L: 15.6133 
 
 Surface and Volume Properties
  Accessible surface: 701.551  Positive charged surface: 442.118  Negative charged surface: 254.264  Volume: 407.875
  Hydrophobic surface: 560.368  Hydrophilic surface: 141.183
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.