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PUBCHEM-ZINC00702040

 MMsINC code: MMs02730985
Type: Ionized
Formula: C21H26ClN2OS+
SMILES:   Clc1cc2c(Sc3c(CC2[NH+]2CCN(CC2)CC(O)C)cccc3)cc1
InChI:   InChI=1/C21H25ClN2OS/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21/h2-7,13,15,19,25H,8-12,14H2,1H3/p+1/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.971 g/mol  logS: -5.16676  SlogP: 2.76517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851738  Sterimol/B1: 4.02307  Sterimol/B2: 4.67791  Sterimol/B3: 4.79788
  Sterimol/B4: 7.08738  Sterimol/L: 17.5565 
 
 Surface and Volume Properties
  Accessible surface: 642.599  Positive charged surface: 387.693  Negative charged surface: 254.906  Volume: 374.5
  Hydrophobic surface: 546.151  Hydrophilic surface: 96.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02730984
PUBCHEM-ZINC00702040