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COMGENEX-ZINC04587555

 MMsINC code: MMs01149442
Type: Neutral
Formula: C19H30N3O3S2+
SMILES:   S1CC([NH2+]C12CCN(S(=O)(=O)c1ccc(cc1)C)CC2)C(=O)NC(CC)C
InChI:   InChI=1/C19H29N3O3S2/c1-4-15(3)20-18(23)17-13-26-19(21-17)9-11-22(12-10-19)27(24,25)16-7-5-14(2)6-8-16/h5-8,15,17,21H,4,9-13H2,1-3H3,(H,20,23)/p+1/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.599 g/mol  logS: -4.29273  SlogP: 1.06932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792718  Sterimol/B1: 2.94162  Sterimol/B2: 4.60783  Sterimol/B3: 5.67203
  Sterimol/B4: 6.01541  Sterimol/L: 17.0918 
 
 Surface and Volume Properties
  Accessible surface: 680.552  Positive charged surface: 433.056  Negative charged surface: 247.496  Volume: 390.625
  Hydrophobic surface: 496.091  Hydrophilic surface: 184.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01149443
COMGENEX-ZINC04587555