MMsINC Database Search


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MMsINC code: MMs01602753

Type: Neutral
Formula: C₁₄H₁₁ClOS

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1sc(cc1)C

InChI:

InChI=1/C14H11ClOS/c1-10-2-7-13(17-10)8-9-14(16)11-3-5-12(15)6-4-11/h2-9H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9035 kcal/mol

Physical Properties
Molecular Weight: 262.76 g/mol	logS: -4.81786	SlogP: 4.60602	Reactive groups: 1

Topological Properties
Globularity: 0.00368096	Sterimol/B1: 2.19278	Sterimol/B2: 2.51211	Sterimol/B3: 2.61722
Sterimol/B4: 5.93004	Sterimol/L: 16.0417

Surface and Volume Properties
Accessible surface: 483.013	Positive charged surface: 195.731	Negative charged surface: 287.281	Volume: 242.125
Hydrophobic surface: 448.727	Hydrophilic surface: 34.286

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.