MMsINC Database Search


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MMsINC code: MMs00158193

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C21H21N3O4S/c1-29(26,27)24(16-21(25)23-15-17-6-5-13-22-14-17)18-9-11-20(12-10-18)28-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.291 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.76348	SlogP: 3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0605152	Sterimol/B1: 2.4921	Sterimol/B2: 2.97955	Sterimol/B3: 4.3424
Sterimol/B4: 11.6126	Sterimol/L: 16.7194

Surface and Volume Properties
Accessible surface: 681.594	Positive charged surface: 411.419	Negative charged surface: 270.175	Volume: 375.25
Hydrophobic surface: 567.703	Hydrophilic surface: 113.891

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.