MMsINC Database Search


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MMsINC code: MMs03894896

Type: Neutral
Formula: C₁₄H₁₁ClOS

SMILES:

Clc1ccc(cc1)\C=C(\C(=O)c1sccc1)/C

InChI:

InChI=1/C14H11ClOS/c1-10(14(16)13-3-2-8-17-13)9-11-4-6-12(15)7-5-11/h2-9H,1H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6319 kcal/mol

Physical Properties
Molecular Weight: 262.76 g/mol	logS: -4.52142	SlogP: 4.6877	Reactive groups: 1

Topological Properties
Globularity: 0.0910247	Sterimol/B1: 2.21314	Sterimol/B2: 3.32641	Sterimol/B3: 3.74207
Sterimol/B4: 8.22073	Sterimol/L: 12.4151

Surface and Volume Properties
Accessible surface: 462.835	Positive charged surface: 194.051	Negative charged surface: 268.784	Volume: 239
Hydrophobic surface: 434.919	Hydrophilic surface: 27.916

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.