MMsINC Database Search


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MMsINC code: MMs02732381

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)C)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H20ClN3O3S/c1-29(27,28)25(15-17-6-2-3-8-20(17)22)19-11-9-16(10-12-19)21(26)24-14-18-7-4-5-13-23-18/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.205 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.60944	SlogP: 4.164	Reactive groups: 0

Topological Properties
Globularity: 0.0710641	Sterimol/B1: 3.14605	Sterimol/B2: 3.18438	Sterimol/B3: 4.5402
Sterimol/B4: 7.03702	Sterimol/L: 17.821

Surface and Volume Properties
Accessible surface: 653.219	Positive charged surface: 355.348	Negative charged surface: 297.872	Volume: 379.25
Hydrophobic surface: 524.604	Hydrophilic surface: 128.615

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.