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NCID-ZINC05499250

 MMsINC code: MMs02468391
Type: Neutral
Formula: C15H20N2O2S
SMILES:   S1c2cc(OC)cc3NCCN(c23)C(=O)C1CCCC
InChI:   InChI=1/C15H20N2O2S/c1-3-4-5-12-15(18)17-7-6-16-11-8-10(19-2)9-13(20-12)14(11)17/h8-9,12,16H,3-7H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -4.20632  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122291  Sterimol/B1: 2.53694  Sterimol/B2: 4.9141  Sterimol/B3: 5.91775
  Sterimol/B4: 6.36297  Sterimol/L: 12.9277 
 
 Surface and Volume Properties
  Accessible surface: 521.741  Positive charged surface: 393.229  Negative charged surface: 128.511  Volume: 279.875
  Hydrophobic surface: 389.932  Hydrophilic surface: 131.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.