MMsINC Database Search


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MMsINC code: MMs00704482

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(OC)c(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C24H17ClN2O4S/c1-30-21-13-15(26-24(32)27-22(28)17-7-3-4-8-19(17)25)10-11-16(21)18-12-14-6-2-5-9-20(14)31-23(18)29/h2-13H,1H3,(H2,26,27,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.219 kcal/mol

Physical Properties
Molecular Weight: 464.929 g/mol	logS: -8.76664	SlogP: 4.935	Reactive groups: 0

Topological Properties
Globularity: 0.0302623	Sterimol/B1: 2.12341	Sterimol/B2: 2.24638	Sterimol/B3: 4.84545
Sterimol/B4: 8.8827	Sterimol/L: 22.6748

Surface and Volume Properties
Accessible surface: 718.737	Positive charged surface: 385.427	Negative charged surface: 333.31	Volume: 404.5
Hydrophobic surface: 565.907	Hydrophilic surface: 152.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.