MMsINC Database Search


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MMsINC code: MMs02178013

Type: Neutral
Formula: C₁₇H₁₂O₅S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H12O5S/c18-17(19)14-6-3-7-16(11-14)23(20,21)22-15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0833 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -5.32949	SlogP: 3.3057	Reactive groups: 0

Topological Properties
Globularity: 0.079071	Sterimol/B1: 3.28911	Sterimol/B2: 3.65768	Sterimol/B3: 4.13327
Sterimol/B4: 7.02413	Sterimol/L: 14.2576

Surface and Volume Properties
Accessible surface: 515.592	Positive charged surface: 237.838	Negative charged surface: 268.592	Volume: 278.75
Hydrophobic surface: 355.225	Hydrophilic surface: 160.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02178014
MDPI-ZINC03844747