MMsINC Database Search


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MMsINC code: MMs01463022

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)c(OC)c1)c1ncccn1

InChI:

InChI=1/C15H17N3O4S/c1-20-11-7-10(8-12(21-2)14(11)22-3)18-13(19)9-23-15-16-5-4-6-17-15/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)=92.4536 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -4.05845	SlogP: 2.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0206402	Sterimol/B1: 2.48331	Sterimol/B2: 2.90456	Sterimol/B3: 2.99487
Sterimol/B4: 9.11579	Sterimol/L: 18.567

Surface and Volume Properties
Accessible surface: 596.945	Positive charged surface: 469.751	Negative charged surface: 127.194	Volume: 304.375
Hydrophobic surface: 471.857	Hydrophilic surface: 125.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.