MMsINC Database Search


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MMsINC code: MMs00997778

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O3S/c1-16-4-10-20(11-5-16)28(26,27)24-15-17-6-8-19(9-7-17)21(25)23-14-18-3-2-12-22-13-18/h2-13,24H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8838 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.12057	SlogP: 3.33132	Reactive groups: 0

Topological Properties
Globularity: 0.0384245	Sterimol/B1: 3.12147	Sterimol/B2: 3.40294	Sterimol/B3: 4.68747
Sterimol/B4: 6.01557	Sterimol/L: 21.7495

Surface and Volume Properties
Accessible surface: 690.13	Positive charged surface: 404.377	Negative charged surface: 285.753	Volume: 369.75
Hydrophobic surface: 542.104	Hydrophilic surface: 148.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.