MMsINC Database Search


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MMsINC code: MMs00222796

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nc(ccn1)C

InChI:

InChI=1/C15H17N3O3S/c1-10-4-5-16-15(17-10)22-9-14(19)18-11-6-12(20-2)8-13(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5119 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.32146	SlogP: 2.53302	Reactive groups: 0

Topological Properties
Globularity: 0.0144448	Sterimol/B1: 2.327	Sterimol/B2: 3.39539	Sterimol/B3: 3.94786
Sterimol/B4: 5.35495	Sterimol/L: 18.792

Surface and Volume Properties
Accessible surface: 590.482	Positive charged surface: 425.893	Negative charged surface: 164.589	Volume: 294.5
Hydrophobic surface: 463.743	Hydrophilic surface: 126.739

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.