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MMsINC code: MMs02588284

Type: Ionized
Formula: C₁₉H₁₆NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C19H17NO4S2/c1-2-12-3-5-13(6-4-12)15-8-7-14(24-15)11-16-18(23)20(19(25)26-16)10-9-17(21)22/h3-8,11H,2,9-10H2,1H3,(H,21,22)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1069 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -7.51205	SlogP: 2.85017	Reactive groups: 0

Topological Properties
Globularity: 0.0333107	Sterimol/B1: 2.23572	Sterimol/B2: 3.66091	Sterimol/B3: 4.4032
Sterimol/B4: 8.77285	Sterimol/L: 16.9636

Surface and Volume Properties
Accessible surface: 634.043	Positive charged surface: 301.008	Negative charged surface: 333.035	Volume: 347
Hydrophobic surface: 381.118	Hydrophilic surface: 252.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02588283
OTAVA-ZINC05032705