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COMGENEX-ZINC04911196

 MMsINC code: MMs01167377
Type: Neutral
Formula: C21H28N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CNCCCOCC)c1ccccc1C
InChI:   InChI=1/C21H28N2O2S/c1-3-25-13-6-11-22-15-20(24)23-12-9-19-18(10-14-26-19)21(23)17-8-5-4-7-16(17)2/h4-5,7-8,10,14,21-22H,3,6,9,11-13,15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -4.09594  SlogP: 3.64229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054965  Sterimol/B1: 3.21167  Sterimol/B2: 3.95874  Sterimol/B3: 5.24232
  Sterimol/B4: 6.44496  Sterimol/L: 19.6084 
 
 Surface and Volume Properties
  Accessible surface: 671.523  Positive charged surface: 456.482  Negative charged surface: 215.041  Volume: 374.625
  Hydrophobic surface: 608.822  Hydrophilic surface: 62.701
 
 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.