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CHEMDIV-ZINC02460352

 MMsINC code: MMs00877189
Type: Ionized
Formula: C21H23ClN3OS+
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C21H22ClN3OS/c1-2-25-11-5-6-14(25)13-23-21(26)16-12-18(19-9-10-20(22)27-19)24-17-8-4-3-7-15(16)17/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,23,26)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.954 g/mol  logS: -5.93592  SlogP: 3.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733755  Sterimol/B1: 2.35525  Sterimol/B2: 6.19943  Sterimol/B3: 6.8125
  Sterimol/B4: 8.31419  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 676.933  Positive charged surface: 385.325  Negative charged surface: 285.848  Volume: 380.375
  Hydrophobic surface: 582.158  Hydrophilic surface: 94.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00877188
CHEMDIV-ZINC02460352