MMsINC Database Search


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MMsINC code: MMs02901272

Type: Neutral
Formula: C₁₆H₁₀O₃S

SMILES:

s1cccc1\C=C\C(=O)C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O3S/c17-13(8-7-10-4-3-9-20-10)14-15(18)11-5-1-2-6-12(11)16(14)19/h1-9,14H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2085 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.31176	SlogP: 3.0258	Reactive groups: 1

Topological Properties
Globularity: 0.0441875	Sterimol/B1: 2.8691	Sterimol/B2: 3.84541	Sterimol/B3: 3.91012
Sterimol/B4: 4.34575	Sterimol/L: 16.5401

Surface and Volume Properties
Accessible surface: 505.178	Positive charged surface: 213.161	Negative charged surface: 292.017	Volume: 252.125
Hydrophobic surface: 399.54	Hydrophilic surface: 105.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02901273
PUBCHEM-ZINC02561741