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ENAMINE-ZINC06601977

 MMsINC code: MMs01683077
Type: Ionized
Formula: C18H21N2O3S2-
SMILES:   S(CCC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O3S2/c1-13-3-7-16(8-4-13)24-12-11-18(21)20-14(2)15-5-9-17(10-6-15)25(19,22)23/h3-10,14H,11-12H2,1-2H3,(H3,19,20,21,22,23)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -5.2808  SlogP: 3.42172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438068  Sterimol/B1: 3.64873  Sterimol/B2: 3.93452  Sterimol/B3: 4.15633
  Sterimol/B4: 4.68668  Sterimol/L: 22.1641 
 
 Surface and Volume Properties
  Accessible surface: 671.275  Positive charged surface: 350.501  Negative charged surface: 320.775  Volume: 351
  Hydrophobic surface: 474.911  Hydrophilic surface: 196.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01683076
ENAMINE-ZINC06601977