MMsINC Database Search


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MMsINC code: MMs02002035

Type: Neutral
Formula: C₂₀H₁₈N₃O₃S+

SMILES:

s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H17N3O3S/c1-25-14-9-8-13(12-15(14)26-2)20(24)22-19-18(16-6-5-11-27-16)21-17-7-3-4-10-23(17)19/h3-12H,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.968 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -5.98264	SlogP: 3.7514	Reactive groups: 0

Topological Properties
Globularity: 0.136809	Sterimol/B1: 2.3658	Sterimol/B2: 5.85101	Sterimol/B3: 6.62024
Sterimol/B4: 7.02885	Sterimol/L: 15.9723

Surface and Volume Properties
Accessible surface: 636.412	Positive charged surface: 415.295	Negative charged surface: 221.116	Volume: 347.75
Hydrophobic surface: 537.809	Hydrophilic surface: 98.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.