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PUBCHEM-ZINC04874742

 MMsINC code: MMs03180553
Type: Neutral
Formula: C21H24ClN3O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(CC=C)C(=O)N(C)C
InChI:   InChI=1/C21H24ClN3O2S/c1-4-11-24(21(27)23(2)3)14-19(26)25-12-9-18-17(10-13-28-18)20(25)15-5-7-16(22)8-6-15/h4-8,10,13,20H,1,9,11-12,14H2,2-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.961 g/mol  logS: -4.21579  SlogP: 4.14067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196148  Sterimol/B1: 2.10837  Sterimol/B2: 6.07226  Sterimol/B3: 6.70583
  Sterimol/B4: 7.13994  Sterimol/L: 15.2429 
 
 Surface and Volume Properties
  Accessible surface: 654.686  Positive charged surface: 398.078  Negative charged surface: 256.608  Volume: 387.5
  Hydrophobic surface: 574.069  Hydrophilic surface: 80.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.