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PUBCHEM-ZINC05541522

 MMsINC code: MMs03302257
Type: Neutral
Formula: C16H25N5O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(cc(n1)N1CCN(CC1)C)C
InChI:   InChI=1/C16H25N5O2S/c1-13-11-14(20-5-3-19(2)4-6-20)18-16(17-13)24-12-15(22)21-7-9-23-10-8-21/h11H,3-10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=108.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.475 g/mol  logS: -2.86773  SlogP: 0.48772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271672  Sterimol/B1: 2.10803  Sterimol/B2: 2.60558  Sterimol/B3: 3.62334
  Sterimol/B4: 7.86943  Sterimol/L: 19.0455 
 
 Surface and Volume Properties
  Accessible surface: 624.433  Positive charged surface: 509.355  Negative charged surface: 115.078  Volume: 338.125
  Hydrophobic surface: 506.524  Hydrophilic surface: 117.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03302258
PUBCHEM-ZINC05541522