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CHEMDIV-ZINC04885228

 MMsINC code: MMs00961162
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(CC(O)=O)c1c2CCCCc2nc2c1ccc(c2)C(=O)NC(CC)C
InChI:   InChI=1/C20H24N2O3S/c1-3-12(2)21-20(25)13-8-9-15-17(10-13)22-16-7-5-4-6-14(16)19(15)26-11-18(23)24/h8-10,12H,3-7,11H2,1-2H3,(H,21,25)(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -5.08179  SlogP: 3.81854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595503  Sterimol/B1: 2.08343  Sterimol/B2: 5.48397  Sterimol/B3: 5.89264
  Sterimol/B4: 7.16662  Sterimol/L: 17.0808 
 
 Surface and Volume Properties
  Accessible surface: 637.112  Positive charged surface: 414.841  Negative charged surface: 218.893  Volume: 356
  Hydrophobic surface: 425.876  Hydrophilic surface: 211.236
 
 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


MMs00961163
CHEMDIV-ZINC04885228