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MMsINC code: MMs01385480

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(cc1)\C=N\O

InChI:

InChI=1/C16H17N3O4S/c17-24(22,23)15-7-3-12(4-8-15)9-10-18-16(20)14-5-1-13(2-6-14)11-19-21/h1-8,11,21H,9-10H2,(H,18,20)(H2,17,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5985 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.40832	SlogP: 1.11457	Reactive groups: 0

Topological Properties
Globularity: 0.0264063	Sterimol/B1: 2.42004	Sterimol/B2: 3.60147	Sterimol/B3: 4.68629
Sterimol/B4: 4.81555	Sterimol/L: 21.2787

Surface and Volume Properties
Accessible surface: 609.438	Positive charged surface: 337.155	Negative charged surface: 272.282	Volume: 308.25
Hydrophobic surface: 337.085	Hydrophilic surface: 272.353

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

MMs01385481
ENAMINE-ZINC03344764