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ENAMINE-ZINC02648228

 MMsINC code: MMs01273610
Type: Neutral
Formula: C19H19N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1
InChI:   InChI=1/C19H19N3O3S3/c23-18(7-4-13-26-16-5-2-1-3-6-16)21-15-8-10-17(11-9-15)28(24,25)22-19-20-12-14-27-19/h1-3,5-6,8-12,14H,4,7,13H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=61.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.577 g/mol  logS: -5.61961  SlogP: 4.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183067  Sterimol/B1: 3.30652  Sterimol/B2: 3.8335  Sterimol/B3: 4.09613
  Sterimol/B4: 6.01974  Sterimol/L: 22.1331 
 
 Surface and Volume Properties
  Accessible surface: 693.364  Positive charged surface: 377.881  Negative charged surface: 315.483  Volume: 377.25
  Hydrophobic surface: 503.566  Hydrophilic surface: 189.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.