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ENAMINE-ZINC05504873

 MMsINC code: MMs01617530
Type: Ionized
Formula: C17H15N2O4S3-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CCC)C1=
S
InChI:   InChI=1/C17H15N2O4S3/c1-2-9-19-16(20)15(25-17(19)24)10-12-5-8-14(23-12)11-3-6-13(7-4-11)26(18,21)22/h3-8,10H,2,9H2,1H3,(H-,18,21,22)/q-1/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -7.16468  SlogP: 3.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772904  Sterimol/B1: 2.41075  Sterimol/B2: 2.69776  Sterimol/B3: 6.07986
  Sterimol/B4: 8.63122  Sterimol/L: 17.2301 
 
 Surface and Volume Properties
  Accessible surface: 643.514  Positive charged surface: 285.981  Negative charged surface: 357.533  Volume: 344.875
  Hydrophobic surface: 382.071  Hydrophilic surface: 261.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01617529
ENAMINE-ZINC05504873