MMsINC Database Search


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MMsINC code: MMs02596816

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1cc(NCC(=O)Nc2sc3c(CCCC3)c2C(OCC)=O)ccc1

InChI:

InChI=1/C19H21ClN2O3S/c1-2-25-19(24)17-14-8-3-4-9-15(14)26-18(17)22-16(23)11-21-13-7-5-6-12(20)10-13/h5-7,10,21H,2-4,8-9,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3503 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.67482	SlogP: 4.50754	Reactive groups: 0

Topological Properties
Globularity: 0.0253328	Sterimol/B1: 2.09642	Sterimol/B2: 2.52407	Sterimol/B3: 4.678
Sterimol/B4: 10.2606	Sterimol/L: 18.5448

Surface and Volume Properties
Accessible surface: 670.145	Positive charged surface: 401.541	Negative charged surface: 268.603	Volume: 355.5
Hydrophobic surface: 561.237	Hydrophilic surface: 108.908

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