MMsINC Database Search


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MMsINC code: MMs00701507

Type: Neutral
Formula: C₁₈H₁₆ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)NCCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H16ClNO2S/c1-12-6-8-13(9-7-12)22-11-10-20-18(21)17-16(19)14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0297 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -6.23729	SlogP: 4.67192	Reactive groups: 0

Topological Properties
Globularity: 0.0286933	Sterimol/B1: 3.00374	Sterimol/B2: 3.02512	Sterimol/B3: 3.77318
Sterimol/B4: 6.67238	Sterimol/L: 18.9769

Surface and Volume Properties
Accessible surface: 600.467	Positive charged surface: 309.998	Negative charged surface: 285.29	Volume: 314.75
Hydrophobic surface: 560.812	Hydrophilic surface: 39.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.