MMsINC Database Search


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MMsINC code: MMs01054807

Type: Neutral
Formula: C₁₉H₁₄ClNS

SMILES:

Clc1sc(cc1)C(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H14ClNS/c20-18-11-10-17(22-18)19(13-6-2-1-3-7-13)15-12-21-16-9-5-4-8-14(15)16/h1-12,19,21H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0406 kcal/mol

Physical Properties
Molecular Weight: 323.847 g/mol	logS: -5.97239	SlogP: 6.063	Reactive groups: 0

Topological Properties
Globularity: 0.287063	Sterimol/B1: 2.2944	Sterimol/B2: 3.9482	Sterimol/B3: 4.27327
Sterimol/B4: 9.83558	Sterimol/L: 12.7891

Surface and Volume Properties
Accessible surface: 549.543	Positive charged surface: 243.327	Negative charged surface: 301.094	Volume: 300.625
Hydrophobic surface: 512.12	Hydrophilic surface: 37.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.