MMsINC Database Search


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MMsINC code: MMs01237705

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S1\C(\NC(c2ccc(OCC)cc2)=C1C)=N/N=C/c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H23N3O3S/c1-5-27-17-9-7-16(8-10-17)20-14(2)28-21(23-20)24-22-13-15-6-11-18(25-3)19(12-15)26-4/h6-13H,5H2,1-4H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.146 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.35652	SlogP: 4.5175	Reactive groups: 0

Topological Properties
Globularity: 0.017616	Sterimol/B1: 2.57179	Sterimol/B2: 2.7942	Sterimol/B3: 3.44732
Sterimol/B4: 10.6396	Sterimol/L: 20.0168

Surface and Volume Properties
Accessible surface: 718.706	Positive charged surface: 489.675	Negative charged surface: 229.031	Volume: 383
Hydrophobic surface: 566.115	Hydrophilic surface: 152.591

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.