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MAYBRIDGE-ZINC04336831

 MMsINC code: MMs02168948
Type: Neutral
Formula: C20H25ClN2O2S
SMILES:   Clc1cc(C)c(S(=O)(=O)NC2CCN(CC2)Cc2ccccc2)cc1C
InChI:   InChI=1/C20H25ClN2O2S/c1-15-13-20(16(2)12-19(15)21)26(24,25)22-18-8-10-23(11-9-18)14-17-6-4-3-5-7-17/h3-7,12-13,18,22H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.951 g/mol  logS: -4.49626  SlogP: 4.16614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100518  Sterimol/B1: 1.969  Sterimol/B2: 4.0265  Sterimol/B3: 4.79457
  Sterimol/B4: 7.68274  Sterimol/L: 17.7492 
 
 Surface and Volume Properties
  Accessible surface: 642.917  Positive charged surface: 367.882  Negative charged surface: 275.036  Volume: 367.5
  Hydrophobic surface: 567.616  Hydrophilic surface: 75.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02168949
MAYBRIDGE-ZINC04336831