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ASINEX-ZINC04968597

 MMsINC code: MMs00417606
Type: Neutral
Formula: C13H21N3OS
SMILES:   s1c(cnc1NC(=O)C(N1CCC(CC1)C)C)C
InChI:   InChI=1/C13H21N3OS/c1-9-4-6-16(7-5-9)11(3)12(17)15-13-14-8-10(2)18-13/h8-9,11H,4-7H2,1-3H3,(H,14,15,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -2.8662  SlogP: 2.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528879  Sterimol/B1: 3.07464  Sterimol/B2: 3.21025  Sterimol/B3: 3.58801
  Sterimol/B4: 5.16395  Sterimol/L: 16.6749 
 
 Surface and Volume Properties
  Accessible surface: 514.18  Positive charged surface: 368.432  Negative charged surface: 145.748  Volume: 264.875
  Hydrophobic surface: 417.088  Hydrophilic surface: 97.092
 
 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


MMs00417607
ASINEX-ZINC04968597