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IFLAB-ZINC02712697

 MMsINC code: MMs01999615
Type: Ionized
Formula: C21H28ClN4S+
SMILES:   Clc1ccccc1NC(=S)NC(C(N1CC[NH+](CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H27ClN4S/c1-16(23-21(27)24-19-11-7-6-10-18(19)22)20(17-8-4-3-5-9-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)/p+1/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.002 g/mol  logS: -5.39446  SlogP: 2.682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982161  Sterimol/B1: 2.23394  Sterimol/B2: 4.3455  Sterimol/B3: 4.78732
  Sterimol/B4: 9.04015  Sterimol/L: 19.0069 
 
 Surface and Volume Properties
  Accessible surface: 686.812  Positive charged surface: 431.199  Negative charged surface: 255.613  Volume: 405
  Hydrophobic surface: 563.847  Hydrophilic surface: 122.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01999613
IFLAB-ZINC02712697