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MMsINC code: MMs01385481

Type: Ionized
Formula: C₁₆H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])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/h1-8,11H,9-10H2,(H4,17,18,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5744 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.43271	SlogP: 1.43877	Reactive groups: 0

Topological Properties
Globularity: 0.0166732	Sterimol/B1: 2.43115	Sterimol/B2: 3.19962	Sterimol/B3: 3.32909
Sterimol/B4: 5.59877	Sterimol/L: 21.0483

Surface and Volume Properties
Accessible surface: 605.508	Positive charged surface: 310.79	Negative charged surface: 294.718	Volume: 307.625
Hydrophobic surface: 362.262	Hydrophilic surface: 243.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01385480
ENAMINE-ZINC03344764