MMsINC Database Search


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MMsINC code: MMs00576615

Type: Neutral
Formula: C₁₇H₁₀O₄S

SMILES:

s1cc(cc1)C1C2=C(OC(=O)C1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C17H10O4S/c18-13-7-12(9-5-6-22-8-9)14-15(19)10-3-1-2-4-11(10)16(20)17(14)21-13/h1-6,8,12H,7H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.116 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.84132	SlogP: 3.1119	Reactive groups: 1

Topological Properties
Globularity: 0.0751839	Sterimol/B1: 2.93773	Sterimol/B2: 3.48455	Sterimol/B3: 4.12392
Sterimol/B4: 7.3107	Sterimol/L: 12.7409

Surface and Volume Properties
Accessible surface: 473.633	Positive charged surface: 216.291	Negative charged surface: 257.342	Volume: 265.75
Hydrophobic surface: 356.136	Hydrophilic surface: 117.497

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