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PUBCHEM-ZINC06591107

 MMsINC code: MMs03810190
Type: Neutral
Formula: C17H30N4OS2
SMILES:   s1cc(nc1C(N)CCSC)C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C17H30N4OS2/c1-16(2)8-11(9-17(3,4)21-16)19-14(22)13-10-24-15(20-13)12(18)6-7-23-5/h10-12,21H,6-9,18H2,1-5H3,(H,19,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.586 g/mol  logS: -2.87211  SlogP: 3.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998211  Sterimol/B1: 2.56443  Sterimol/B2: 4.95174  Sterimol/B3: 5.49803
  Sterimol/B4: 6.79121  Sterimol/L: 17.9546 
 
 Surface and Volume Properties
  Accessible surface: 667.304  Positive charged surface: 435.263  Negative charged surface: 232.041  Volume: 366.375
  Hydrophobic surface: 456.206  Hydrophilic surface: 211.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03810191
PUBCHEM-ZINC06591107