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PUBCHEM-ZINC00212076

 MMsINC code: MMs02640122
Type: Neutral
Formula: C17H32N4OS
SMILES:   S=C1NC(CC(N1CC(=O)NCCN1CCC(CC1)C)C)(C)C
InChI:   InChI=1/C17H32N4OS/c1-13-5-8-20(9-6-13)10-7-18-15(22)12-21-14(2)11-17(3,4)19-16(21)23/h13-14H,5-12H2,1-4H3,(H,18,22)(H,19,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.536 g/mol  logS: -3.62399  SlogP: 1.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511304  Sterimol/B1: 2.94758  Sterimol/B2: 3.56322  Sterimol/B3: 5.34337
  Sterimol/B4: 5.88954  Sterimol/L: 18.9844 
 
 Surface and Volume Properties
  Accessible surface: 627.723  Positive charged surface: 465.032  Negative charged surface: 162.691  Volume: 349.5
  Hydrophobic surface: 439.359  Hydrophilic surface: 188.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02640123
PUBCHEM-ZINC00212076