MMsINC Database Search


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MMsINC code: MMs02768410

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C21H20ClN3O3S/c22-18-11-9-17(10-12-18)15-25(29(27,28)20-7-2-1-3-8-20)16-21(26)24-14-19-6-4-5-13-23-19/h1-13H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1053 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.63588	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0659114	Sterimol/B1: 2.37713	Sterimol/B2: 2.82759	Sterimol/B3: 4.83481
Sterimol/B4: 11.9632	Sterimol/L: 17.1915

Surface and Volume Properties
Accessible surface: 678.791	Positive charged surface: 362.469	Negative charged surface: 316.321	Volume: 385.25
Hydrophobic surface: 580.435	Hydrophilic surface: 98.356

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: 1

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Ions/Tautomers related molecules: no related molecules available.