MMsINC Database Search


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MMsINC code: MMs01967231

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)c1c2c([nH]c1)cccc2)N1CCc2c1cccc2

InChI:

InChI=1/C17H15N3O3S/c21-17(14-11-18-15-7-3-2-6-13(14)15)19-24(22,23)20-10-9-12-5-1-4-8-16(12)20/h1-8,11,18H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5842 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.8246	SlogP: 2.20517	Reactive groups: 0

Topological Properties
Globularity: 0.117884	Sterimol/B1: 2.25607	Sterimol/B2: 3.89326	Sterimol/B3: 4.94654
Sterimol/B4: 6.87447	Sterimol/L: 15.4111

Surface and Volume Properties
Accessible surface: 550.681	Positive charged surface: 289.929	Negative charged surface: 255.455	Volume: 300.375
Hydrophobic surface: 416.941	Hydrophilic surface: 133.74

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.