MMsINC Database Search


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MMsINC code: MMs02721583

Type: Neutral
Formula: C₂₄H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H27N3O3S/c1-18(2)20-9-11-22(12-10-20)27(31(29,30)23-13-7-19(3)8-14-23)17-24(28)26-16-21-6-4-5-15-25-21/h4-15,18H,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)=95.3931 kcal/mol

Physical Properties
Molecular Weight: 437.564 g/mol	logS: -5.93583	SlogP: 4.29152	Reactive groups: 0

Topological Properties
Globularity: 0.0955293	Sterimol/B1: 2.27589	Sterimol/B2: 2.50239	Sterimol/B3: 5.82159
Sterimol/B4: 13.3103	Sterimol/L: 17.356

Surface and Volume Properties
Accessible surface: 748.948	Positive charged surface: 474.877	Negative charged surface: 274.071	Volume: 422.875
Hydrophobic surface: 608.168	Hydrophilic surface: 140.78

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.