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ENAMINE-ZINC06882094

 MMsINC code: MMs01710663
Type: Ionized
Formula: C20H21ClN3OS+
SMILES:   Clc1cc(NC(=O)C[NH+]2CC(CCC2)c2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C20H20ClN3OS/c21-15-6-3-7-16(11-15)22-19(25)13-24-10-4-5-14(12-24)20-23-17-8-1-2-9-18(17)26-20/h1-3,6-9,11,14H,4-5,10,12-13H2,(H,22,25)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.927 g/mol  logS: -4.968  SlogP: 3.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571102  Sterimol/B1: 2.20817  Sterimol/B2: 3.33893  Sterimol/B3: 4.54544
  Sterimol/B4: 7.59022  Sterimol/L: 20.8509 
 
 Surface and Volume Properties
  Accessible surface: 658.429  Positive charged surface: 374.873  Negative charged surface: 283.556  Volume: 362.375
  Hydrophobic surface: 583.322  Hydrophilic surface: 75.107
 
 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:


MMs01710662
ENAMINE-ZINC06882094