MMsINC Database Search


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MMsINC code: MMs01434485

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H21ClN2O3S/c23-21-14-8-7-11-19(21)15-24-22(26)17-25(16-18-9-3-1-4-10-18)29(27,28)20-12-5-2-6-13-20/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)=73.8089 kcal/mol

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

Topological Properties
Globularity: 0.103213	Sterimol/B1: 2.38885	Sterimol/B2: 2.44164	Sterimol/B3: 6.25097
Sterimol/B4: 8.15747	Sterimol/L: 17.1173

Surface and Volume Properties
Accessible surface: 659.163	Positive charged surface: 328.52	Negative charged surface: 330.642	Volume: 390
Hydrophobic surface: 563.574	Hydrophilic surface: 95.589

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.