MMsINC Database Search


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MMsINC code: MMs00115825

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H18N2O3S/c1-11-8-15(12(2)7-14(11)20-3)21(18,19)17-10-13-5-4-6-16-9-13/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8142 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.10394	SlogP: 2.45194	Reactive groups: 0

Topological Properties
Globularity: 0.13101	Sterimol/B1: 2.52955	Sterimol/B2: 3.11646	Sterimol/B3: 5.36217
Sterimol/B4: 6.05773	Sterimol/L: 15.582

Surface and Volume Properties
Accessible surface: 541.679	Positive charged surface: 358.702	Negative charged surface: 182.977	Volume: 282.875
Hydrophobic surface: 444.283	Hydrophilic surface: 97.396

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.