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IBS-ZINC05025090

 MMsINC code: MMs01913248
Type: Tautomer
Formula: C11H19N3S
SMILES:   S=C1NCN(CN1)CCC=1CCCCC=1
InChI:   InChI=1/C11H19N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=-35.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.36 g/mol  logS: -2.24605  SlogP: 1.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815064  Sterimol/B1: 3.19049  Sterimol/B2: 3.37056  Sterimol/B3: 3.41781
  Sterimol/B4: 3.75063  Sterimol/L: 15.6411 
 
 Surface and Volume Properties
  Accessible surface: 459.401  Positive charged surface: 326.873  Negative charged surface: 132.528  Volume: 230.375
  Hydrophobic surface: 290.531  Hydrophilic surface: 168.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01913247
IBS-ZINC05025090