MMsINC Database Search


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MMsINC code: MMs00596731

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccccc1OC

InChI:

InChI=1/C14H13N3O2S/c1-19-11-7-3-2-6-10(11)13(18)17-14(20)16-12-8-4-5-9-15-12/h2-9H,1H3,(H2,15,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.337 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.92186	SlogP: 2.217	Reactive groups: 0

Topological Properties
Globularity: 0.00305412	Sterimol/B1: 2.39419	Sterimol/B2: 2.48208	Sterimol/B3: 2.54732
Sterimol/B4: 7.43993	Sterimol/L: 15.9422

Surface and Volume Properties
Accessible surface: 505.867	Positive charged surface: 323.739	Negative charged surface: 182.128	Volume: 260.75
Hydrophobic surface: 390.771	Hydrophilic surface: 115.096

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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Ions/Tautomers related molecules: no related molecules available.