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COMGENEX-ZINC06709728

 MMsINC code: MMs01190645
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(Oc1cc(N(CC)CC)ccc1CNC(CC)C)(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H32N2O4S/c1-6-17(4)23-16-18-9-10-19(24(7-2)8-3)15-22(18)28-29(25,26)21-13-11-20(27-5)12-14-21/h9-15,17,23H,6-8,16H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.71111  SlogP: 4.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062899  Sterimol/B1: 3.07578  Sterimol/B2: 3.60659  Sterimol/B3: 6.15988
  Sterimol/B4: 6.72511  Sterimol/L: 17.5293 
 
 Surface and Volume Properties
  Accessible surface: 655.331  Positive charged surface: 447.871  Negative charged surface: 207.46  Volume: 414
  Hydrophobic surface: 502.725  Hydrophilic surface: 152.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01190646
COMGENEX-ZINC06709728