MMsINC Database Search


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MMsINC code: MMs02152714

Type: Neutral
Formula: C₁₉H₁₅ClO₂S₂

SMILES:

Clc1ccc(cc1)C1SC(SCC(=O)c2ccccc2)=CC(=O)C1

InChI:

InChI=1/C19H15ClO2S2/c20-15-8-6-14(7-9-15)18-10-16(21)11-19(24-18)23-12-17(22)13-4-2-1-3-5-13/h1-9,11,18H,10,12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6984 kcal/mol

Physical Properties
Molecular Weight: 374.912 g/mol	logS: -7.16518	SlogP: 5.6401	Reactive groups: 1

Topological Properties
Globularity: 0.0487667	Sterimol/B1: 3.58003	Sterimol/B2: 3.88608	Sterimol/B3: 4.61586
Sterimol/B4: 7.96881	Sterimol/L: 16.2853

Surface and Volume Properties
Accessible surface: 615.448	Positive charged surface: 268.544	Negative charged surface: 346.903	Volume: 333.625
Hydrophobic surface: 485.119	Hydrophilic surface: 130.329

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.