MMsINC Database Search


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MMsINC code: MMs02281152

Type: Neutral
Formula: C₁₇H₁₂O₂S

SMILES:

s1c2c(cc1C(O)c1oc3c(c1)cccc3)cccc2

InChI:

InChI=1/C17H12O2S/c18-17(14-9-11-5-1-3-7-13(11)19-14)16-10-12-6-2-4-8-15(12)20-16/h1-10,17-18H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4818 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -6.1754	SlogP: 4.8247	Reactive groups: 0

Topological Properties
Globularity: 0.140358	Sterimol/B1: 2.48998	Sterimol/B2: 3.25913	Sterimol/B3: 4.87117
Sterimol/B4: 5.92388	Sterimol/L: 14.5935

Surface and Volume Properties
Accessible surface: 508.425	Positive charged surface: 251.266	Negative charged surface: 245.56	Volume: 260.875
Hydrophobic surface: 460.158	Hydrophilic surface: 48.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.