MMsINC Database Search


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MMsINC code: MMs01723468

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)Nc2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C17H21N3O3S/c1-12-5-8-14(9-6-12)18-17(21)19-16-11-15(10-7-13(16)2)24(22,23)20(3)4/h5-11H,1-4H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1308 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.8	SlogP: 3.19774	Reactive groups: 0

Topological Properties
Globularity: 0.0496202	Sterimol/B1: 3.34127	Sterimol/B2: 3.92265	Sterimol/B3: 4.09314
Sterimol/B4: 7.88806	Sterimol/L: 15.299

Surface and Volume Properties
Accessible surface: 598.935	Positive charged surface: 388.462	Negative charged surface: 210.472	Volume: 323.5
Hydrophobic surface: 495.326	Hydrophilic surface: 103.609

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.