MMsINC Database Search


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MMsINC code: MMs02703121

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S=C(Nc1ncccc1O)NC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C15H15N3O4S/c1-21-10-6-3-7-11(22-2)12(10)14(20)18-15(23)17-13-9(19)5-4-8-16-13/h3-8,19H,1-2H3,(H2,16,17,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.095 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.61029	SlogP: 1.9312	Reactive groups: 0

Topological Properties
Globularity: 0.078381	Sterimol/B1: 2.34171	Sterimol/B2: 4.08775	Sterimol/B3: 4.46154
Sterimol/B4: 9.53161	Sterimol/L: 16.2547

Surface and Volume Properties
Accessible surface: 577.049	Positive charged surface: 400.227	Negative charged surface: 176.822	Volume: 293.75
Hydrophobic surface: 407.983	Hydrophilic surface: 169.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.