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ENAMINE-ZINC03455790

 MMsINC code: MMs01453845
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCC(O)c1ccccc1
InChI:   InChI=1/C18H19N3OS/c22-14(12-6-2-1-3-7-12)10-19-17-16-13-8-4-5-9-15(13)23-18(16)21-11-20-17/h1-3,6-7,11,14,22H,4-5,8-10H2,(H,19,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=72.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.31456  SlogP: 3.81104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061301  Sterimol/B1: 3.46826  Sterimol/B2: 3.83463  Sterimol/B3: 4.19762
  Sterimol/B4: 6.77639  Sterimol/L: 16.6192 
 
 Surface and Volume Properties
  Accessible surface: 566.483  Positive charged surface: 365.079  Negative charged surface: 195.466  Volume: 311.5
  Hydrophobic surface: 448.442  Hydrophilic surface: 118.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.