MMsINC Database Search


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MMsINC code: MMs02537419

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S=C1N=C(NCC2OCCC2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C15H19N3O3S/c1-19-12-6-10-11(7-13(12)20-2)17-15(22)18-14(10)16-8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,18,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.315 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -4.06341	SlogP: 1.9294	Reactive groups: 0

Topological Properties
Globularity: 0.0262101	Sterimol/B1: 2.54119	Sterimol/B2: 2.78459	Sterimol/B3: 3.57171
Sterimol/B4: 10.8159	Sterimol/L: 16.7496

Surface and Volume Properties
Accessible surface: 580.826	Positive charged surface: 428.977	Negative charged surface: 151.849	Volume: 297.75
Hydrophobic surface: 423.036	Hydrophilic surface: 157.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.