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MMsINC code: MMs00744288

Type: Ionized
Formula: C₁₉H₁₄NO₄S₂-

SMILES:

S1\C(=C/c2oc(cc2)-c2cccc(C(=O)[O-])c2C)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C19H15NO4S2/c1-3-9-20-17(21)16(26-19(20)25)10-12-7-8-15(24-12)13-5-4-6-14(11(13)2)18(22)23/h3-8,10H,1,9H2,2H3,(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1286 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -7.5847	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.0663377	Sterimol/B1: 2.25676	Sterimol/B2: 4.40333	Sterimol/B3: 5.4008
Sterimol/B4: 6.80314	Sterimol/L: 16.3983

Surface and Volume Properties
Accessible surface: 614.972	Positive charged surface: 278.427	Negative charged surface: 336.545	Volume: 341.125
Hydrophobic surface: 358.116	Hydrophilic surface: 256.856

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:

MMs00744287
CHEMBRIDGE-ZINC02975374