MMsINC Database Search


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MMsINC code: MMs02222534

Type: Neutral
Formula: C₁₇H₁₅ClO₂S

SMILES:

Clc1cc2c(SCC2C(=O)COc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H15ClO2S/c1-11-2-5-13(6-3-11)20-9-16(19)15-10-21-17-7-4-12(18)8-14(15)17/h2-8,15H,9-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8348 kcal/mol

Physical Properties
Molecular Weight: 318.824 g/mol	logS: -5.84899	SlogP: 4.48582	Reactive groups: 1

Topological Properties
Globularity: 0.0590744	Sterimol/B1: 3.52087	Sterimol/B2: 3.99113	Sterimol/B3: 4.76041
Sterimol/B4: 4.89178	Sterimol/L: 16.9686

Surface and Volume Properties
Accessible surface: 562.008	Positive charged surface: 276.312	Negative charged surface: 285.696	Volume: 292.375
Hydrophobic surface: 486.625	Hydrophilic surface: 75.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.