MMsINC Database Search


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MMsINC code: MMs02901274

Type: Tautomer
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/h1-9,17H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.046 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.41342	SlogP: 3.6526	Reactive groups: 1

Topological Properties
Globularity: 0.000655728	Sterimol/B1: 2.20669	Sterimol/B2: 2.35549	Sterimol/B3: 4.02675
Sterimol/B4: 4.78477	Sterimol/L: 16.683

Surface and Volume Properties
Accessible surface: 491.828	Positive charged surface: 224.053	Negative charged surface: 267.775	Volume: 254.375
Hydrophobic surface: 384.055	Hydrophilic surface: 107.773

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02901272
PUBCHEM-ZINC02561741