MMsINC Database Search


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MMsINC code: MMs02356943

Type: Ionized
Formula: C₁₅H₉O₂S-

SMILES:

s1cc(-c2c3c(ccc2)cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C15H10O2S/c16-15(17)14-9-18-8-13(14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1411 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -5.57274	SlogP: 2.9318	Reactive groups: 0

Topological Properties
Globularity: 0.178152	Sterimol/B1: 3.17428	Sterimol/B2: 4.22053	Sterimol/B3: 4.34853
Sterimol/B4: 6.97706	Sterimol/L: 11.9231

Surface and Volume Properties
Accessible surface: 438.274	Positive charged surface: 185.231	Negative charged surface: 245.548	Volume: 233.25
Hydrophobic surface: 360.134	Hydrophilic surface: 78.14

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

MMs02356942
NCID-ZINC01734664