MMsINC Database Search


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MMsINC code: MMs00712747

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1ncccn1

InChI:

InChI=1/C14H15N3O3S/c1-19-10-4-5-12(20-2)11(8-10)17-13(18)9-21-14-15-6-3-7-16-14/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0422 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -4.00807	SlogP: 2.2246	Reactive groups: 0

Topological Properties
Globularity: 0.0119904	Sterimol/B1: 2.4285	Sterimol/B2: 2.55752	Sterimol/B3: 2.93713
Sterimol/B4: 8.95105	Sterimol/L: 16.8526

Surface and Volume Properties
Accessible surface: 553.651	Positive charged surface: 410.969	Negative charged surface: 142.682	Volume: 279.75
Hydrophobic surface: 430.694	Hydrophilic surface: 122.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.