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ENAMINE-ZINC01972849

 MMsINC code: MMs01246959
Type: Neutral
Formula: C16H21N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2NCC1OCCC1)C
InChI:   InChI=1/C16H21N3OS/c1-10-4-5-12-13(7-10)21-16-14(12)15(18-9-19-16)17-8-11-3-2-6-20-11/h9-11H,2-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=54.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.95944  SlogP: 3.40694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437612  Sterimol/B1: 2.46964  Sterimol/B2: 3.20247  Sterimol/B3: 3.30761
  Sterimol/B4: 9.14525  Sterimol/L: 14.6156 
 
 Surface and Volume Properties
  Accessible surface: 541.995  Positive charged surface: 403.428  Negative charged surface: 132.415  Volume: 292.5
  Hydrophobic surface: 434.496  Hydrophilic surface: 107.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.