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PUBCHEM-ZINC02047625

 MMsINC code: MMs02865487
Type: Neutral
Formula: C13H21N3O4S2
SMILES:   S(CC(NC(=O)CCC=1C(=O)NC(=O)NC=1C)CO)CSC
InChI:   InChI=1/C13H21N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h9,17H,3-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=7.56861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.46 g/mol  logS: -2.15193  SlogP: 0.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635646  Sterimol/B1: 2.647  Sterimol/B2: 2.69266  Sterimol/B3: 4.67699
  Sterimol/B4: 8.14866  Sterimol/L: 17.5483 
 
 Surface and Volume Properties
  Accessible surface: 600.956  Positive charged surface: 382.012  Negative charged surface: 218.944  Volume: 309.75
  Hydrophobic surface: 307.962  Hydrophilic surface: 292.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.