MMsINC Database Search


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MMsINC code: MMs02536522

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H17N3O4S/c1-20(12-16(21)19-11-14-7-4-10-24-14)25(22,23)15-8-2-5-13-6-3-9-18-17(13)15/h2-10H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1355 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -3.57902	SlogP: 2.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0568464	Sterimol/B1: 2.20314	Sterimol/B2: 3.71256	Sterimol/B3: 4.1175
Sterimol/B4: 7.71086	Sterimol/L: 17.4624

Surface and Volume Properties
Accessible surface: 588.783	Positive charged surface: 342.523	Negative charged surface: 241.118	Volume: 319.375
Hydrophobic surface: 469.847	Hydrophilic surface: 118.936

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.