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CHEMBRIDGE-ZINC02203173

 MMsINC code: MMs00704293
Type: Neutral
Formula: C13H21N3OS
SMILES:   S=C(Nc1nc(ccc1)C)NCCCOC(C)C
InChI:   InChI=1/C13H21N3OS/c1-10(2)17-9-5-8-14-13(18)16-12-7-4-6-11(3)15-12/h4,6-7,10H,5,8-9H2,1-3H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=57.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -3.01017  SlogP: 2.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236576  Sterimol/B1: 2.02452  Sterimol/B2: 3.06509  Sterimol/B3: 3.55653
  Sterimol/B4: 6.69844  Sterimol/L: 18.1528 
 
 Surface and Volume Properties
  Accessible surface: 556.674  Positive charged surface: 384.379  Negative charged surface: 172.294  Volume: 272.25
  Hydrophobic surface: 410.914  Hydrophilic surface: 145.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.