MMsINC Database Search


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MMsINC code: MMs02760478

Type: Neutral
Formula: C₂₁H₁₈ClNO₂S

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2sccc2C1c1ccc(OC)cc1

InChI:

InChI=1/C21H18ClNO2S/c1-25-17-8-4-14(5-9-17)20-18-11-13-26-19(18)10-12-23(20)21(24)15-2-6-16(22)7-3-15/h2-9,11,13,20H,10,12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.325 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -5.73603	SlogP: 5.29347	Reactive groups: 0

Topological Properties
Globularity: 0.138957	Sterimol/B1: 2.41425	Sterimol/B2: 3.08314	Sterimol/B3: 5.2604
Sterimol/B4: 9.45706	Sterimol/L: 15.5514

Surface and Volume Properties
Accessible surface: 604.679	Positive charged surface: 336.826	Negative charged surface: 267.853	Volume: 349.875
Hydrophobic surface: 582.828	Hydrophilic surface: 21.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.