MMsINC Database Search


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MMsINC code: MMs00068405

Type: Neutral
Formula: C₁₄H₈ClNO₂S

SMILES:

Clc1cc(ccc1)C(Sc1oc2c(n1)cccc2)=O

InChI:

InChI=1/C14H8ClNO2S/c15-10-5-3-4-9(8-10)13(17)19-14-16-11-6-1-2-7-12(11)18-14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0978 kcal/mol

Physical Properties
Molecular Weight: 289.742 g/mol	logS: -6.52753	SlogP: 4.4137	Reactive groups: 0

Topological Properties
Globularity: 3.22714e-07	Sterimol/B1: 2.18333	Sterimol/B2: 2.18667	Sterimol/B3: 4.12859
Sterimol/B4: 4.34447	Sterimol/L: 16.3088

Surface and Volume Properties
Accessible surface: 496.406	Positive charged surface: 207.599	Negative charged surface: 288.807	Volume: 245.375
Hydrophobic surface: 422.514	Hydrophilic surface: 73.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.