MMsINC Database Search


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MMsINC code: MMs00445216

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(sc2)C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C18H15ClN2O3S2/c1-12-4-2-3-5-16(12)20-18(22)17-10-15(11-25-17)26(23,24)21-14-8-6-13(19)7-9-14/h2-11,21H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3611 kcal/mol

Physical Properties
Molecular Weight: 406.914 g/mol	logS: -5.71814	SlogP: 4.76302	Reactive groups: 0

Topological Properties
Globularity: 0.126851	Sterimol/B1: 2.53324	Sterimol/B2: 4.30435	Sterimol/B3: 6.1283
Sterimol/B4: 7.51157	Sterimol/L: 14.9672

Surface and Volume Properties
Accessible surface: 621.911	Positive charged surface: 265.624	Negative charged surface: 356.287	Volume: 341.5
Hydrophobic surface: 508.386	Hydrophilic surface: 113.525

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.