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PUBCHEM-ZINC00702040

 MMsINC code: MMs02730984
Type: Neutral
Formula: C21H25ClN2OS
SMILES:   Clc1cc2c(Sc3c(CC2N2CCN(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/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.963 g/mol  logS: -5.19115  SlogP: 4.18227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771421  Sterimol/B1: 3.92081  Sterimol/B2: 3.96244  Sterimol/B3: 5.29064
  Sterimol/B4: 7.61324  Sterimol/L: 16.4714 
 
 Surface and Volume Properties
  Accessible surface: 629.992  Positive charged surface: 375.775  Negative charged surface: 254.218  Volume: 368.75
  Hydrophobic surface: 535.043  Hydrophilic surface: 94.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02730985
PUBCHEM-ZINC00702040