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CHEMBLOCK-ZINC04632328

 MMsINC code: MMs00567403
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c(CCSC)c(n1)C
InChI:   InChI=1/C18H23N3O3S2/c1-12-14(9-10-25-3)20-18(19-12)26-11-15(22)21-16(17(23)24-2)13-7-5-4-6-8-13/h4-8,16H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=73.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -5.4541  SlogP: 2.84169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441505  Sterimol/B1: 2.46146  Sterimol/B2: 2.737  Sterimol/B3: 4.7937
  Sterimol/B4: 8.10032  Sterimol/L: 21.1385 
 
 Surface and Volume Properties
  Accessible surface: 713.492  Positive charged surface: 452.269  Negative charged surface: 261.223  Volume: 368.375
  Hydrophobic surface: 534.651  Hydrophilic surface: 178.841
 
 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: no related molecules available.