MMsINC Database Search


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MMsINC code: MMs02537420

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0906 kcal/mol

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

Topological Properties
Globularity: 0.0308409	Sterimol/B1: 2.5359	Sterimol/B2: 2.74405	Sterimol/B3: 3.66341
Sterimol/B4: 10.7974	Sterimol/L: 16.8405

Surface and Volume Properties
Accessible surface: 581.509	Positive charged surface: 429.892	Negative charged surface: 151.617	Volume: 295
Hydrophobic surface: 425.129	Hydrophilic surface: 156.38

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.