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ENAMINE-ZINC02644428

 MMsINC code: MMs01271060
Type: Neutral
Formula: C18H27N3OS
SMILES:   S(C(C(=O)NCCC=1CCCCC=1)C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C18H27N3OS/c1-12-13(2)20-18(21-14(12)3)23-15(4)17(22)19-11-10-16-8-6-5-7-9-16/h8,15H,5-7,9-11H2,1-4H3,(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.5 g/mol  logS: -5.16526  SlogP: 3.88916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360413  Sterimol/B1: 3.40865  Sterimol/B2: 3.58965  Sterimol/B3: 4.43255
  Sterimol/B4: 5.24621  Sterimol/L: 19.8909 
 
 Surface and Volume Properties
  Accessible surface: 639.053  Positive charged surface: 437.46  Negative charged surface: 201.594  Volume: 341.75
  Hydrophobic surface: 514.793  Hydrophilic surface: 124.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.