MMsINC Database Search


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MMsINC code: MMs02780381

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccc(OCC)cc2)c2ccccc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-3-30-20-10-12-21(13-11-20)31(28,29)26(19-7-5-4-6-8-19)16-23(27)25-22-14-9-18(24)15-17(22)2/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.123 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.39108	SlogP: 4.88112	Reactive groups: 0

Topological Properties
Globularity: 0.0914753	Sterimol/B1: 2.78582	Sterimol/B2: 3.94712	Sterimol/B3: 4.79209
Sterimol/B4: 9.47302	Sterimol/L: 20.8182

Surface and Volume Properties
Accessible surface: 736.467	Positive charged surface: 398.15	Negative charged surface: 338.317	Volume: 413.75
Hydrophobic surface: 638.316	Hydrophilic surface: 98.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.