MMsINC Database Search


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MMsINC code: MMs00521608

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1[nH]c2c(n1)cccc2)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H19N3O3S/c1-3-23-16-9-8-13(10-12(16)2)24(21,22)18-11-17-19-14-6-4-5-7-15(14)20-17/h4-10,18H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3391 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.78034	SlogP: 3.01492	Reactive groups: 0

Topological Properties
Globularity: 0.0745417	Sterimol/B1: 2.62899	Sterimol/B2: 4.35148	Sterimol/B3: 4.70763
Sterimol/B4: 7.27513	Sterimol/L: 18.8639

Surface and Volume Properties
Accessible surface: 612.165	Positive charged surface: 366.442	Negative charged surface: 245.723	Volume: 315.625
Hydrophobic surface: 452.262	Hydrophilic surface: 159.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.