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APOLLO-ZINC01649496

 MMsINC code: MMs00049674
Type: Neutral
Formula: C16H21ClN2O2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCCCN)ccc2
InChI:   InChI=1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.875 g/mol  logS: -4.33347  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117847  Sterimol/B1: 2.34224  Sterimol/B2: 3.46517  Sterimol/B3: 6.51807
  Sterimol/B4: 6.68411  Sterimol/L: 17.2007 
 
 Surface and Volume Properties
  Accessible surface: 589.961  Positive charged surface: 345.673  Negative charged surface: 236.798  Volume: 312.375
  Hydrophobic surface: 447.838  Hydrophilic surface: 142.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00049675
APOLLO-ZINC01649496