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PUBCHEM-ZINC00221071

 MMsINC code: MMs02641697
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S1c2c(NC(=O)C1CC(=O)NCC1OCCC1)cccc2
InChI:   InChI=1/C15H18N2O3S/c18-14(16-9-10-4-3-7-20-10)8-13-15(19)17-11-5-1-2-6-12(11)21-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,16,18)(H,17,19)/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.50672  SlogP: 1.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710022  Sterimol/B1: 2.72663  Sterimol/B2: 3.2341  Sterimol/B3: 5.04396
  Sterimol/B4: 7.14587  Sterimol/L: 15.7665 
 
 Surface and Volume Properties
  Accessible surface: 544.654  Positive charged surface: 353.753  Negative charged surface: 190.9  Volume: 281.125
  Hydrophobic surface: 402.233  Hydrophilic surface: 142.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.