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IBS-ZINC06660333

 MMsINC code: MMs01960697
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(C(=O)NCCc2nc[nH]c2)C)C1=S
InChI:   InChI=1/C18H18N4O2S2/c1-12(16(23)20-8-7-14-10-19-11-21-14)22-17(24)15(26-18(22)25)9-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,21)(H,20,23)/b15-9-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=103.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -5.32424  SlogP: 2.35827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482205  Sterimol/B1: 2.20399  Sterimol/B2: 4.16832  Sterimol/B3: 4.59181
  Sterimol/B4: 7.80162  Sterimol/L: 20.3406 
 
 Surface and Volume Properties
  Accessible surface: 641.754  Positive charged surface: 371.614  Negative charged surface: 270.139  Volume: 348.375
  Hydrophobic surface: 413.171  Hydrophilic surface: 228.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01960698
IBS-ZINC06660333