MMsINC Database Search


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MMsINC code: MMs02555661

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1ncccc1)c1cc(OC)ccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-19-6-4-7-20(13-19)29(26,27)24-14-16-8-10-17(11-9-16)21(25)23-15-18-5-2-3-12-22-18/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)=56.9945 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.84995	SlogP: 3.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0556931	Sterimol/B1: 2.1914	Sterimol/B2: 2.68698	Sterimol/B3: 5.54707
Sterimol/B4: 6.98301	Sterimol/L: 21.3231

Surface and Volume Properties
Accessible surface: 703.809	Positive charged surface: 427.832	Negative charged surface: 275.977	Volume: 377
Hydrophobic surface: 549.272	Hydrophilic surface: 154.537

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.