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CHEMDIV-ZINC05036642

 MMsINC code: MMs00982295
Type: Ionized
Formula: C21H25ClN3OS+
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCC[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C21H24ClN3OS/c1-2-25-17-13-20(22)27-19(17)12-18(25)21(26)23-9-5-10-24-11-8-15-6-3-4-7-16(15)14-24/h3-4,6-7,12-13H,2,5,8-11,14H2,1H3,(H,23,26)/p+1

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Potential Energy
Epot(MMFF94)=29.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.97 g/mol  logS: -4.89019  SlogP: 3.66997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275305  Sterimol/B1: 2.30821  Sterimol/B2: 3.22539  Sterimol/B3: 3.5529
  Sterimol/B4: 8.02509  Sterimol/L: 21.0346 
 
 Surface and Volume Properties
  Accessible surface: 693.34  Positive charged surface: 411.444  Negative charged surface: 281.896  Volume: 385.875
  Hydrophobic surface: 612.914  Hydrophilic surface: 80.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00982294
CHEMDIV-ZINC05036642