MMsINC Database Search


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MMsINC code: MMs00746161

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)c1C

InChI:

InChI=1/C18H19ClN2O2S/c1-3-11-23-14-9-7-13(8-10-14)17(22)21-18(24)20-16-6-4-5-15(19)12(16)2/h4-10H,3,11H2,1-2H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.352 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.29248	SlogP: 4.56402	Reactive groups: 0

Topological Properties
Globularity: 0.0204267	Sterimol/B1: 2.64905	Sterimol/B2: 2.92167	Sterimol/B3: 3.6726
Sterimol/B4: 6.58002	Sterimol/L: 20.3906

Surface and Volume Properties
Accessible surface: 621.379	Positive charged surface: 338.879	Negative charged surface: 282.5	Volume: 332.75
Hydrophobic surface: 494.891	Hydrophilic surface: 126.488

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.