MMsINC Database Search


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MMsINC code: MMs02958641

Type: Ionized
Formula: C₁₇H₁₂NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(=O)[O-])\C(=O)N(CC)C1=S

InChI:

InChI=1/C17H13NO4S2/c1-2-18-15(19)14(24-17(18)23)9-12-6-7-13(22-12)10-4-3-5-11(8-10)16(20)21/h3-9H,2H2,1H3,(H,20,21)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2461 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -6.94176	SlogP: 2.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0143836	Sterimol/B1: 2.06627	Sterimol/B2: 3.65408	Sterimol/B3: 5.10537
Sterimol/B4: 6.45801	Sterimol/L: 16.9062

Surface and Volume Properties
Accessible surface: 582.503	Positive charged surface: 259.345	Negative charged surface: 323.158	Volume: 310.875
Hydrophobic surface: 344.06	Hydrophilic surface: 238.443

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

search links for this molecule:

Parent related molecule:

MMs02958640
PUBCHEM-ZINC02914761