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CHEMBLOCK-ZINC00477340

 MMsINC code: MMs00504810
Type: Neutral
Formula: C15H22N2OS
SMILES:   S=C(NCCc1ccccc1)N1CC(CCC1)CO
InChI:   InChI=1/C15H22N2OS/c18-12-14-7-4-10-17(11-14)15(19)16-9-8-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-12H2,(H,16,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=46.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -3.20746  SlogP: 1.80787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619668  Sterimol/B1: 3.57961  Sterimol/B2: 3.74068  Sterimol/B3: 3.81942
  Sterimol/B4: 5.17761  Sterimol/L: 16.6696 
 
 Surface and Volume Properties
  Accessible surface: 548.018  Positive charged surface: 367.132  Negative charged surface: 180.886  Volume: 283.375
  Hydrophobic surface: 432.47  Hydrophilic surface: 115.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.