MMsINC Database Search


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MMsINC code: MMs01650045

Type: Ionized
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C15H14N4O3S/c16-23(21,22)12-6-4-11(5-7-12)9-17-15(20)13-10-19-8-2-1-3-14(19)18-13/h1-8,10H,9H2,(H3,16,17,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.686 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -2.90928	SlogP: 0.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0381191	Sterimol/B1: 2.67702	Sterimol/B2: 3.24878	Sterimol/B3: 3.6711
Sterimol/B4: 7.14551	Sterimol/L: 17.7507

Surface and Volume Properties
Accessible surface: 563.573	Positive charged surface: 318.243	Negative charged surface: 245.33	Volume: 288.125
Hydrophobic surface: 332.217	Hydrophilic surface: 231.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 2
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:

MMs01650042
ENAMINE-ZINC06025900