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CHEMDIV-ZINC06739168

 MMsINC code: MMs01007548
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C18H25N3O3S2/c1-3-4-5-8-19-17(22)13-7-6-12(2)14(9-13)20-18-21-15-10-26(23,24)11-16(15)25-18/h6-7,9,15-16H,3-5,8,10-11H2,1-2H3,(H,19,22)(H,20,21)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -5.00445  SlogP: 2.59532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203915  Sterimol/B1: 3.0879  Sterimol/B2: 3.31086  Sterimol/B3: 4.28903
  Sterimol/B4: 8.62598  Sterimol/L: 19.9116 
 
 Surface and Volume Properties
  Accessible surface: 681.343  Positive charged surface: 426.538  Negative charged surface: 254.805  Volume: 361
  Hydrophobic surface: 479.853  Hydrophilic surface: 201.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.