MMsINC Database Search


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MMsINC code: MMs02555620

Type: Neutral
Formula: C₂₄H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H27N3O3S/c1-24(2,3)20-11-13-22(14-12-20)31(29,30)27-16-18-7-9-19(10-8-18)23(28)26-17-21-6-4-5-15-25-21/h4-15,27H,16-17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3808 kcal/mol

Physical Properties
Molecular Weight: 437.564 g/mol	logS: -5.81915	SlogP: 4.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0381586	Sterimol/B1: 3.80871	Sterimol/B2: 4.60799	Sterimol/B3: 4.68586
Sterimol/B4: 5.07317	Sterimol/L: 23.1112

Surface and Volume Properties
Accessible surface: 757.604	Positive charged surface: 447.833	Negative charged surface: 309.771	Volume: 419.75
Hydrophobic surface: 558.489	Hydrophilic surface: 199.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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.