MMsINC Database Search


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MMsINC code: MMs02775984

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-18-8-10-22(11-9-18)30(28,29)26(16-20-6-3-5-19(2)13-20)17-23(27)25-15-21-7-4-12-24-14-21/h3-14H,15-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9242 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.69651	SlogP: 3.73854	Reactive groups: 0

Topological Properties
Globularity: 0.0683123	Sterimol/B1: 2.35152	Sterimol/B2: 2.8294	Sterimol/B3: 5.01337
Sterimol/B4: 11.8427	Sterimol/L: 17.6661

Surface and Volume Properties
Accessible surface: 710.364	Positive charged surface: 444.036	Negative charged surface: 266.329	Volume: 408.25
Hydrophobic surface: 607.58	Hydrophilic surface: 102.784

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.