MMsINC Database Search


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MMsINC code: MMs00177295

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C22H23N3O4S/c1-25(16-18-7-3-2-4-8-18)30(27,28)21-12-10-20(11-13-21)29-17-22(26)24-15-19-9-5-6-14-23-19/h2-14H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4451 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.95197	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0276787	Sterimol/B1: 1.96945	Sterimol/B2: 3.85277	Sterimol/B3: 4.06779
Sterimol/B4: 6.66798	Sterimol/L: 23.7461

Surface and Volume Properties
Accessible surface: 723.003	Positive charged surface: 449.329	Negative charged surface: 273.674	Volume: 397
Hydrophobic surface: 595.423	Hydrophilic surface: 127.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.