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CHEMDIV-ZINC05053070

 MMsINC code: MMs00983735
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S1c2c(N(CC(=O)NC3CCCC3)C(=O)CC1c1ccccc1)cccc2
InChI:   InChI=1/C22H24N2O2S/c25-21(23-17-10-4-5-11-17)15-24-18-12-6-7-13-19(18)27-20(14-22(24)26)16-8-2-1-3-9-16/h1-3,6-9,12-13,17,20H,4-5,10-11,14-15H2,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.42953  SlogP: 4.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515473  Sterimol/B1: 2.22306  Sterimol/B2: 4.72668  Sterimol/B3: 5.43479
  Sterimol/B4: 5.48174  Sterimol/L: 18.3057 
 
 Surface and Volume Properties
  Accessible surface: 630.813  Positive charged surface: 382.233  Negative charged surface: 248.58  Volume: 365.125
  Hydrophobic surface: 533.04  Hydrophilic surface: 97.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.