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PUBCHEM-ZINC00669625

 MMsINC code: MMs02724290
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChI:   InChI=1/C19H17N3O3S2/c23-18(17-12-16(17)13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)27(24,25)22-19-20-10-11-26-19/h1-11,16-17H,12H2,(H,20,22)(H,21,23)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=69.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -4.5312  SlogP: 3.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605595  Sterimol/B1: 2.73175  Sterimol/B2: 4.43984  Sterimol/B3: 5.5124
  Sterimol/B4: 5.68688  Sterimol/L: 19.0734 
 
 Surface and Volume Properties
  Accessible surface: 639.647  Positive charged surface: 340.914  Negative charged surface: 298.733  Volume: 349.125
  Hydrophobic surface: 465.164  Hydrophilic surface: 174.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.