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NCID-ZINC01652762

 MMsINC code: MMs02291925
Type: Neutral
Formula: C19H24N4O2S2
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(NNC(=S)NCCC)=C
InChI:   InChI=1/C19H24N4O2S2/c1-4-14-20-19(26)22-21-15(2)16-10-12-18(13-11-16)27(24,25)23(3)17-8-6-5-7-9-17/h5-13,21H,2,4,14H2,1,3H3,(H2,20,22,26)

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Potential Energy
Epot(MMFF94)=91.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.559 g/mol  logS: -4.93277  SlogP: 2.8611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048489  Sterimol/B1: 2.69581  Sterimol/B2: 4.11455  Sterimol/B3: 4.51078
  Sterimol/B4: 8.02554  Sterimol/L: 19.5944 
 
 Surface and Volume Properties
  Accessible surface: 695.693  Positive charged surface: 387.595  Negative charged surface: 308.098  Volume: 380.25
  Hydrophobic surface: 489.833  Hydrophilic surface: 205.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.