MMsINC Database Search


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MMsINC code: MMs00173329

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H21N3O4S/c25-21(23-14-18-7-4-12-22-13-18)16-28-19-8-10-20(11-9-19)29(26,27)24-15-17-5-2-1-3-6-17/h1-13,24H,14-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8406 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.72347	SlogP: 2.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0454516	Sterimol/B1: 2.48652	Sterimol/B2: 3.35568	Sterimol/B3: 4.97813
Sterimol/B4: 8.0872	Sterimol/L: 21.0548

Surface and Volume Properties
Accessible surface: 718.509	Positive charged surface: 423.08	Negative charged surface: 295.429	Volume: 377
Hydrophobic surface: 554.312	Hydrophilic surface: 164.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.