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CHEMDIV-ZINC05068401

 MMsINC code: MMs00986900
Type: Neutral
Formula: C15H16N4O4S2
SMILES:   s1ccnc1NC(=O)CN(S(=O)(=O)c1cc2CCC(=O)Nc2cc1)C
InChI:   InChI=1/C15H16N4O4S2/c1-19(9-14(21)18-15-16-6-7-24-15)25(22,23)11-3-4-12-10(8-11)2-5-13(20)17-12/h3-4,6-8H,2,5,9H2,1H3,(H,17,20)(H,16,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.449 g/mol  logS: -3.03412  SlogP: 1.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410825  Sterimol/B1: 2.2406  Sterimol/B2: 2.57325  Sterimol/B3: 4.49568
  Sterimol/B4: 6.77908  Sterimol/L: 19.0008 
 
 Surface and Volume Properties
  Accessible surface: 590.04  Positive charged surface: 354.412  Negative charged surface: 235.627  Volume: 318
  Hydrophobic surface: 396.476  Hydrophilic surface: 193.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.