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COMGENEX-ZINC04608348

 MMsINC code: MMs01152193
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(C)C)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C21H27N3O2S/c1-4-22-21(26)24(15(2)3)14-19(25)23-12-10-18-17(11-13-27-18)20(23)16-8-6-5-7-9-16/h5-9,11,13,15,20H,4,10,12,14H2,1-3H3,(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.07289  SlogP: 3.75757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159633  Sterimol/B1: 3.32396  Sterimol/B2: 3.52191  Sterimol/B3: 4.67455
  Sterimol/B4: 9.04745  Sterimol/L: 14.4694 
 
 Surface and Volume Properties
  Accessible surface: 650.424  Positive charged surface: 404.042  Negative charged surface: 246.382  Volume: 380
  Hydrophobic surface: 548.082  Hydrophilic surface: 102.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.