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PUBCHEM-ZINC00717543

 MMsINC code: MMs02732712
Type: Neutral
Formula: C20H24Cl2N2OS
SMILES:   Clc1ccccc1Sc1ccc(Cl)cc1C(N1CCN(CC1)CCO)C
InChI:   InChI=1/C20H24Cl2N2OS/c1-15(24-10-8-23(9-11-24)12-13-25)17-14-16(21)6-7-19(17)26-20-5-3-2-4-18(20)22/h2-7,14-15,25H,8-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.397 g/mol  logS: -5.74157  SlogP: 4.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103338  Sterimol/B1: 1.969  Sterimol/B2: 4.32769  Sterimol/B3: 6.4198
  Sterimol/B4: 6.55069  Sterimol/L: 18.3852 
 
 Surface and Volume Properties
  Accessible surface: 650.465  Positive charged surface: 386.263  Negative charged surface: 264.202  Volume: 378.625
  Hydrophobic surface: 561.655  Hydrophilic surface: 88.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02732713
PUBCHEM-ZINC00717543