MMsINC Database Search


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MMsINC code: MMs01553529

Type: Neutral
Formula: C₁₄H₁₀OS

SMILES:

s1cc(cc1)\C=C/1\Cc2c(cccc2)C\1=O

InChI:

InChI=1/C14H10OS/c15-14-12(7-10-5-6-16-9-10)8-11-3-1-2-4-13(11)14/h1-7,9H,8H2/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6118 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.81072	SlogP: 3.57047	Reactive groups: 1

Topological Properties
Globularity: 0.00718845	Sterimol/B1: 2.3115	Sterimol/B2: 2.48142	Sterimol/B3: 2.97515
Sterimol/B4: 5.90377	Sterimol/L: 14.1023

Surface and Volume Properties
Accessible surface: 425.893	Positive charged surface: 182.397	Negative charged surface: 243.495	Volume: 215.25
Hydrophobic surface: 383.591	Hydrophilic surface: 42.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.