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CHEMDIV-ZINC06938410

 MMsINC code: MMs01065447
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(C)c1nc(CC)c(cn1)C(=O)NC1CCCCC1
InChI:   InChI=1/C14H21N3OS/c1-3-12-11(9-15-14(17-12)19-2)13(18)16-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=29.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -4.04331  SlogP: 2.82337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684474  Sterimol/B1: 2.52389  Sterimol/B2: 2.53485  Sterimol/B3: 4.44146
  Sterimol/B4: 7.82029  Sterimol/L: 15.8708 
 
 Surface and Volume Properties
  Accessible surface: 534.639  Positive charged surface: 380.015  Negative charged surface: 154.624  Volume: 277.875
  Hydrophobic surface: 427.464  Hydrophilic surface: 107.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.