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IFLAB-ZINC03893348

 MMsINC code: MMs02006480
Type: Neutral
Formula: C16H23N3OS
SMILES:   S=C(NCCCC)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C16H23N3OS/c1-2-3-7-17-16(21)18-9-12-8-13(11-18)14-5-4-6-15(20)19(14)10-12/h4-6,12-13H,2-3,7-11H2,1H3,(H,17,21)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=50.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -3.62099  SlogP: 1.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159214  Sterimol/B1: 3.68562  Sterimol/B2: 4.82518  Sterimol/B3: 5.13938
  Sterimol/B4: 5.30481  Sterimol/L: 14.3699 
 
 Surface and Volume Properties
  Accessible surface: 530.096  Positive charged surface: 370.663  Negative charged surface: 159.433  Volume: 300
  Hydrophobic surface: 419.766  Hydrophilic surface: 110.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.