MMsINC Database Search


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MMsINC code: MMs00405925

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(CC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2272 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.45869	SlogP: 2.39747	Reactive groups: 0

Topological Properties
Globularity: 0.143654	Sterimol/B1: 2.34837	Sterimol/B2: 3.66698	Sterimol/B3: 5.44196
Sterimol/B4: 6.72882	Sterimol/L: 15.4273

Surface and Volume Properties
Accessible surface: 545.024	Positive charged surface: 373.223	Negative charged surface: 171.801	Volume: 284.875
Hydrophobic surface: 418.675	Hydrophilic surface: 126.349

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.