MMsINC Database Search


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MMsINC code: MMs02725409

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.246 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.93351	SlogP: 4.4177	Reactive groups: 0

Topological Properties
Globularity: 0.0502051	Sterimol/B1: 2.13219	Sterimol/B2: 3.70795	Sterimol/B3: 5.78747
Sterimol/B4: 6.35812	Sterimol/L: 20.4547

Surface and Volume Properties
Accessible surface: 659.525	Positive charged surface: 387.337	Negative charged surface: 272.188	Volume: 368.5
Hydrophobic surface: 549.938	Hydrophilic surface: 109.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.