MMsINC Database Search


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MMsINC code: MMs01510409

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H21ClN2O3S/c23-20-11-7-10-19(14-20)15-24-22(26)17-25(16-18-8-3-1-4-9-18)29(27,28)21-12-5-2-6-13-21/h1-14H,15-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8379 kcal/mol

Physical Properties
Molecular Weight: 428.94 g/mol	logS: -5.7411	SlogP: 4.3801	Reactive groups: 0

Topological Properties
Globularity: 0.103065	Sterimol/B1: 2.40537	Sterimol/B2: 2.40606	Sterimol/B3: 6.12421
Sterimol/B4: 8.12213	Sterimol/L: 17.11

Surface and Volume Properties
Accessible surface: 671.021	Positive charged surface: 331.648	Negative charged surface: 339.373	Volume: 389
Hydrophobic surface: 569.969	Hydrophilic surface: 101.052

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: 1

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Ions/Tautomers related molecules: no related molecules available.