MMsINC Database Search


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MMsINC code: MMs00855694

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(OCC)c(cc1C)C

InChI:

InChI=1/C16H20N2O3S/c1-4-21-15-9-16(13(3)8-12(15)2)22(19,20)18-11-14-6-5-7-17-10-14/h5-10,18H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7221 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.43115	SlogP: 2.84204	Reactive groups: 0

Topological Properties
Globularity: 0.122105	Sterimol/B1: 2.50425	Sterimol/B2: 3.50003	Sterimol/B3: 5.43957
Sterimol/B4: 7.85959	Sterimol/L: 16.0662

Surface and Volume Properties
Accessible surface: 572.116	Positive charged surface: 374.549	Negative charged surface: 197.567	Volume: 303
Hydrophobic surface: 455.147	Hydrophilic surface: 116.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.