MMsINC Database Search


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MMsINC code: MMs02715767

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccc(SC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23ClN2O3S2/c1-17-7-9-19(10-8-17)26(31(28,29)21-13-11-20(30-2)12-14-21)16-23(27)25-15-18-5-3-4-6-22(18)24/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7161 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -7.29238	SlogP: 5.14842	Reactive groups: 0

Topological Properties
Globularity: 0.0753937	Sterimol/B1: 2.05984	Sterimol/B2: 3.08961	Sterimol/B3: 5.09644
Sterimol/B4: 11.9095	Sterimol/L: 19.3135

Surface and Volume Properties
Accessible surface: 756.166	Positive charged surface: 381.957	Negative charged surface: 374.209	Volume: 427.5
Hydrophobic surface: 628.827	Hydrophilic surface: 127.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.