MMsINC Database Search


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MMsINC code: MMs02871193

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O₃S₂

SMILES:

Clc1ccccc1CN(S(=O)(=O)C)c1ccc(cc1)C(=O)NCCSc1ccc(Cl)cc1

InChI:

InChI=1/C23H22Cl2N2O3S2/c1-32(29,30)27(16-18-4-2-3-5-22(18)25)20-10-6-17(7-11-20)23(28)26-14-15-31-21-12-8-19(24)9-13-21/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.085 kcal/mol

Physical Properties
Molecular Weight: 509.478 g/mol	logS: -7.49679	SlogP: 5.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0467985	Sterimol/B1: 3.07513	Sterimol/B2: 4.06584	Sterimol/B3: 4.39379
Sterimol/B4: 6.81952	Sterimol/L: 21.1993

Surface and Volume Properties
Accessible surface: 745.141	Positive charged surface: 347.654	Negative charged surface: 397.487	Volume: 439.375
Hydrophobic surface: 599.109	Hydrophilic surface: 146.032

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.