MMsINC Database Search


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MMsINC code: MMs00746029

Type: Neutral
Formula: C₂₁H₁₈ClNOS

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CSc2ccccc2)ccc1C

InChI:

InChI=1/C21H18ClNOS/c1-15-7-12-18(13-20(15)22)23-21(24)17-10-8-16(9-11-17)14-25-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3398 kcal/mol

Physical Properties
Molecular Weight: 367.9 g/mol	logS: -7.03893	SlogP: 6.45942	Reactive groups: 0

Topological Properties
Globularity: 0.0217241	Sterimol/B1: 3.43893	Sterimol/B2: 3.48678	Sterimol/B3: 3.82673
Sterimol/B4: 4.67339	Sterimol/L: 21.8097

Surface and Volume Properties
Accessible surface: 647.747	Positive charged surface: 318.526	Negative charged surface: 329.221	Volume: 349.25
Hydrophobic surface: 574.936	Hydrophilic surface: 72.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.