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MMsINC code: MMs02023333

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18(23)17(22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,21H,9-10H2,(H,20,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7146 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.20824	SlogP: 1.35687	Reactive groups: 0

Topological Properties
Globularity: 0.0234754	Sterimol/B1: 2.44091	Sterimol/B2: 3.60462	Sterimol/B3: 3.6396
Sterimol/B4: 5.77416	Sterimol/L: 21.5444

Surface and Volume Properties
Accessible surface: 624.501	Positive charged surface: 330.117	Negative charged surface: 288.54	Volume: 327.5
Hydrophobic surface: 372.333	Hydrophilic surface: 252.168

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02023334
IFLAB-ZINC04163170