MMsINC Database Search


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MMsINC code: MMs00405291

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(CC)c(OC)cc1

InChI:

InChI=1/C15H18N2O3S/c1-3-13-9-14(6-7-15(13)20-2)21(18,19)17-11-12-5-4-8-16-10-12/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)=33.3024 kcal/mol

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

Topological Properties
Globularity: 0.146995	Sterimol/B1: 2.36198	Sterimol/B2: 3.90852	Sterimol/B3: 5.37079
Sterimol/B4: 6.87569	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 546.519	Positive charged surface: 369.85	Negative charged surface: 176.669	Volume: 286.125
Hydrophobic surface: 419.523	Hydrophilic surface: 126.996

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.