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MMsINC code: MMs01650043

Type: Tautomer
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1nc2n(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,(H,17,20)(H2,16,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9541 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -2.90928	SlogP: 1.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0371372	Sterimol/B1: 2.45561	Sterimol/B2: 3.60824	Sterimol/B3: 3.6386
Sterimol/B4: 6.88685	Sterimol/L: 18.5724

Surface and Volume Properties
Accessible surface: 570.391	Positive charged surface: 300.462	Negative charged surface: 269.929	Volume: 286.625
Hydrophobic surface: 352.401	Hydrophilic surface: 217.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01650042
ENAMINE-ZINC06025900