MMsINC Database Search


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MMsINC code: MMs02614727

Type: Neutral
Formula: C₂₀H₁₄ClNOS

SMILES:

Clc1cc(ccc1)CN1C=C(C=CC1=O)c1sc2c(c1)cccc2

InChI:

InChI=1/C20H14ClNOS/c21-17-6-3-4-14(10-17)12-22-13-16(8-9-20(22)23)19-11-15-5-1-2-7-18(15)24-19/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.975 kcal/mol

Physical Properties
Molecular Weight: 351.857 g/mol	logS: -6.51738	SlogP: 5.7606	Reactive groups: 0

Topological Properties
Globularity: 0.0929881	Sterimol/B1: 3.06429	Sterimol/B2: 3.99378	Sterimol/B3: 4.73839
Sterimol/B4: 6.46384	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 588.856	Positive charged surface: 262.538	Negative charged surface: 320.782	Volume: 322.375
Hydrophobic surface: 551.456	Hydrophilic surface: 37.4

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.