MMsINC Database Search


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MMsINC code: MMs00700819

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)ccc1C

InChI:

InChI=1/C19H21ClN2O2S/c1-3-4-10-24-16-7-5-6-14(11-16)18(23)22-19(25)21-15-9-8-13(2)17(20)12-15/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.597 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.8077	SlogP: 4.95412	Reactive groups: 0

Topological Properties
Globularity: 0.0114171	Sterimol/B1: 2.54184	Sterimol/B2: 3.16986	Sterimol/B3: 3.46831
Sterimol/B4: 6.28102	Sterimol/L: 22.8803

Surface and Volume Properties
Accessible surface: 666.246	Positive charged surface: 378.16	Negative charged surface: 288.086	Volume: 351.125
Hydrophobic surface: 528.773	Hydrophilic surface: 137.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.