MMsINC Database Search


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MMsINC code: MMs00334130

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(OC)c(cc1OC)C

InChI:

InChI=1/C15H18N2O4S/c1-11-7-14(21-3)15(8-13(11)20-2)22(18,19)17-10-12-5-4-6-16-9-12/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6598 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -1.99385	SlogP: 2.15212	Reactive groups: 0

Topological Properties
Globularity: 0.12535	Sterimol/B1: 3.23428	Sterimol/B2: 3.35358	Sterimol/B3: 5.9014
Sterimol/B4: 6.14521	Sterimol/L: 15.3436

Surface and Volume Properties
Accessible surface: 552.343	Positive charged surface: 385.139	Negative charged surface: 167.205	Volume: 292.5
Hydrophobic surface: 450.364	Hydrophilic surface: 101.979

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.