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PUBCHEM-ZINC06358021

 MMsINC code: MMs03684376
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1cc(nc1C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C18H24N4O2S/c1-11(2)8-14(16(20)23)21-17(24)15-10-25-18(22-15)13(19)9-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9,19H2,1-2H3,(H2,20,23)(H,21,24)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -3.71765  SlogP: 2.11087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105843  Sterimol/B1: 2.06645  Sterimol/B2: 3.04233  Sterimol/B3: 6.27491
  Sterimol/B4: 8.5558  Sterimol/L: 16.9732 
 
 Surface and Volume Properties
  Accessible surface: 648.524  Positive charged surface: 388.015  Negative charged surface: 260.509  Volume: 346.625
  Hydrophobic surface: 428.395  Hydrophilic surface: 220.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.