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NCID-ZINC01849731

 MMsINC code: MMs02371477
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1c2cc(NC(OCC)=O)ccc2nc1N(CCC)CCC
InChI:   InChI=1/C16H23N3O2S/c1-4-9-19(10-5-2)15-18-13-8-7-12(11-14(13)22-15)17-16(20)21-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=25.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -4.26322  SlogP: 4.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406113  Sterimol/B1: 2.16439  Sterimol/B2: 2.47321  Sterimol/B3: 4.1429
  Sterimol/B4: 8.62876  Sterimol/L: 18.1716 
 
 Surface and Volume Properties
  Accessible surface: 618.626  Positive charged surface: 430.417  Negative charged surface: 188.209  Volume: 319.875
  Hydrophobic surface: 459.932  Hydrophilic surface: 158.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.