MMsINC Database Search


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MMsINC code: MMs02935639

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)c2ccc(N(S(=O)(=O)c3ccc(cc3)C)C)cc2)cc1

InChI:

InChI=1/C23H23ClN2O3S2/c1-17-3-13-22(14-4-17)31(28,29)26(2)20-9-5-18(6-10-20)23(27)25-15-16-30-21-11-7-19(24)8-12-21/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)=88.8034 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -7.29238	SlogP: 4.99562	Reactive groups: 0

Topological Properties
Globularity: 0.0596582	Sterimol/B1: 2.36676	Sterimol/B2: 4.38066	Sterimol/B3: 5.28131
Sterimol/B4: 8.16313	Sterimol/L: 23.0248

Surface and Volume Properties
Accessible surface: 764.783	Positive charged surface: 395.651	Negative charged surface: 369.132	Volume: 428.375
Hydrophobic surface: 637.78	Hydrophilic surface: 127.003

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.