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PUBCHEM-ZINC05273850

 MMsINC code: MMs03229179
Type: Neutral
Formula: C13H26N4O3S
SMILES:   S(CCC(NC(=O)C(NC(=O)CN)CC(C)C)C(=O)N)C
InChI:   InChI=1/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.442 g/mol  logS: -2.65867  SlogP: -0.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240382  Sterimol/B1: 2.06434  Sterimol/B2: 3.12726  Sterimol/B3: 6.08785
  Sterimol/B4: 8.79292  Sterimol/L: 14.7755 
 
 Surface and Volume Properties
  Accessible surface: 590.476  Positive charged surface: 407.592  Negative charged surface: 182.885  Volume: 310.375
  Hydrophobic surface: 306.748  Hydrophilic surface: 283.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03229180
PUBCHEM-ZINC05273850