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ENAMINE-ZINC03190921

 MMsINC code: MMs01301128
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   S1\C(=C\c2ccc(N(C)C)cc2)\C(=O)N(CC(=O)NC(C(O)=O)C)C1=S
InChI:   InChI=1/C17H19N3O4S2/c1-10(16(23)24)18-14(21)9-20-15(22)13(26-17(20)25)8-11-4-6-12(7-5-11)19(2)3/h4-8,10H,9H2,1-3H3,(H,18,21)(H,23,24)/b13-8-/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -4.66098  SlogP: 1.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298494  Sterimol/B1: 2.48767  Sterimol/B2: 2.88361  Sterimol/B3: 4.12727
  Sterimol/B4: 7.45725  Sterimol/L: 20.5132 
 
 Surface and Volume Properties
  Accessible surface: 650.882  Positive charged surface: 382.404  Negative charged surface: 268.478  Volume: 347.5
  Hydrophobic surface: 368.506  Hydrophilic surface: 282.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01301129
ENAMINE-ZINC03190921