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CHEMDIV-ZINC04919417

 MMsINC code: MMs00967184
Type: Neutral
Formula: C19H22ClN3O3S
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1
InChI:   InChI=1/C19H22ClN3O3S/c20-17-7-5-15(6-8-17)9-11-22-19(24)16-3-2-12-23(14-16)27(25,26)18-4-1-10-21-13-18/h1,4-8,10,13,16H,2-3,9,11-12,14H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.922 g/mol  logS: -3.08539  SlogP: 2.49457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467356  Sterimol/B1: 2.5553  Sterimol/B2: 3.52537  Sterimol/B3: 4.50177
  Sterimol/B4: 8.09581  Sterimol/L: 20.6502 
 
 Surface and Volume Properties
  Accessible surface: 667.602  Positive charged surface: 390.44  Negative charged surface: 277.162  Volume: 363.875
  Hydrophobic surface: 558.453  Hydrophilic surface: 109.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.