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PUBCHEM-ZINC06883587

 MMsINC code: MMs03887740
Type: Ionized
Formula: C19H18N3O4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N=C1N1CCC
CC1
InChI:   InChI=1/C19H18N3O4S2/c20-28(24,25)15-7-4-13(5-8-15)16-9-6-14(26-16)12-17-18(23)21-19(27-17)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H-,20,24,25)/q-1/b17-12+

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Potential Energy
Epot(MMFF94)=37.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -6.23134  SlogP: 3.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287281  Sterimol/B1: 3.33665  Sterimol/B2: 3.52791  Sterimol/B3: 4.98103
  Sterimol/B4: 6.92864  Sterimol/L: 18.7794 
 
 Surface and Volume Properties
  Accessible surface: 658.563  Positive charged surface: 363.742  Negative charged surface: 294.821  Volume: 360.75
  Hydrophobic surface: 453.049  Hydrophilic surface: 205.514
 
 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:


MMs03887739
PUBCHEM-ZINC06883587