MMsINC Database Search


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MMsINC code: MMs01593159

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cc(cc1)\C=C\C(=O)c1cc(O)ccc1

InChI:

InChI=1/C13H10O2S/c14-12-3-1-2-11(8-12)13(15)5-4-10-6-7-16-9-10/h1-9,14H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0384 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.25531	SlogP: 3.3498	Reactive groups: 1

Topological Properties
Globularity: 0.00191164	Sterimol/B1: 2.16631	Sterimol/B2: 2.30458	Sterimol/B3: 2.56282
Sterimol/B4: 5.67464	Sterimol/L: 15.1064

Surface and Volume Properties
Accessible surface: 445.267	Positive charged surface: 186.037	Negative charged surface: 259.23	Volume: 216.375
Hydrophobic surface: 358.787	Hydrophilic surface: 86.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.