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PUBCHEM-ZINC06930684

 MMsINC code: MMs03905407
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1C1CCCNC1)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C15H23N3O2S/c1-10-7-18(8-11(2)20-10)15(19)13-9-21-14(17-13)12-4-3-5-16-6-12/h9-12,16H,3-8H2,1-2H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -1.4542  SlogP: 1.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879981  Sterimol/B1: 2.2366  Sterimol/B2: 3.47236  Sterimol/B3: 3.56611
  Sterimol/B4: 8.33446  Sterimol/L: 14.8494 
 
 Surface and Volume Properties
  Accessible surface: 543.713  Positive charged surface: 391.623  Negative charged surface: 152.089  Volume: 296
  Hydrophobic surface: 427.375  Hydrophilic surface: 116.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03905408
PUBCHEM-ZINC06930684