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PUBCHEM-ZINC06453791

 MMsINC code: MMs03742158
Type: Ionized
Formula: C20H27ClN3O3S+
SMILES:   Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+]2CCOCC2)cc1OC
InChI:   InChI=1/C20H26ClN3O3S/c1-25-19-14-16(5-6-18(19)21)22-20(28)24(15-17-4-2-11-27-17)8-3-7-23-9-12-26-13-10-23/h2,4-6,11,14H,3,7-10,12-13,15H2,1H3,(H,22,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.973 g/mol  logS: -5.44667  SlogP: 2.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992664  Sterimol/B1: 2.20505  Sterimol/B2: 2.21022  Sterimol/B3: 6.57569
  Sterimol/B4: 10.5731  Sterimol/L: 19.1542 
 
 Surface and Volume Properties
  Accessible surface: 717.794  Positive charged surface: 473.84  Negative charged surface: 243.954  Volume: 405.75
  Hydrophobic surface: 609.679  Hydrophilic surface: 108.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03742157
PUBCHEM-ZINC06453791