MMsINC Database Search


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MMsINC code: MMs02812247

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C(C)(C)C)cc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C23H27N3O3S/c1-23(2,3)22(27)24-16-12-14-17(15-13-16)25-30(28,29)21-11-7-8-18-19(21)9-6-10-20(18)26(4)5/h6-15,25H,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.986 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.66677	SlogP: 4.6912	Reactive groups: 0

Topological Properties
Globularity: 0.11653	Sterimol/B1: 3.03673	Sterimol/B2: 4.14208	Sterimol/B3: 5.59309
Sterimol/B4: 8.87035	Sterimol/L: 16.9532

Surface and Volume Properties
Accessible surface: 700.923	Positive charged surface: 451.036	Negative charged surface: 244.714	Volume: 403.5
Hydrophobic surface: 549.236	Hydrophilic surface: 151.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.