MMsINC Database Search


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MMsINC code: MMs03140409

Type: Neutral
Formula: C₂₂H₁₈ClNO₃S

SMILES:

Clc1cc(C(=S)N2CCOCC2)c(OC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H18ClNO3S/c23-18-7-8-20(19(14-18)21(28)24-9-11-26-12-10-24)27-22(25)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.055 kcal/mol

Physical Properties
Molecular Weight: 411.909 g/mol	logS: -7.91463	SlogP: 4.7201	Reactive groups: 0

Topological Properties
Globularity: 0.0979195	Sterimol/B1: 3.90198	Sterimol/B2: 4.8881	Sterimol/B3: 4.93175
Sterimol/B4: 7.15654	Sterimol/L: 16.5217

Surface and Volume Properties
Accessible surface: 648.19	Positive charged surface: 342.764	Negative charged surface: 294.664	Volume: 372
Hydrophobic surface: 571.672	Hydrophilic surface: 76.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.