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IBS-ZINC06660433

 MMsINC code: MMs01960829
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)NCCc2nc[nH]c2)C1=O
InChI:   InChI=1/C19H18N4O3S/c24-17(21-10-9-15-11-20-13-22-15)12-23-18(25)16(27-19(23)26)8-4-7-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H,20,22)(H,21,24)/b7-4+,16-8-

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Potential Energy
Epot(MMFF94)=44.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.56302  SlogP: 2.36107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354669  Sterimol/B1: 3.09731  Sterimol/B2: 4.3807  Sterimol/B3: 4.83833
  Sterimol/B4: 5.52697  Sterimol/L: 22.1701 
 
 Surface and Volume Properties
  Accessible surface: 684.493  Positive charged surface: 393.551  Negative charged surface: 290.942  Volume: 350.25
  Hydrophobic surface: 455.222  Hydrophilic surface: 229.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01960830
IBS-ZINC06660433