MMsINC Database Search


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MMsINC code: MMs01589720

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccncc1)CC)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6049 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.18579	SlogP: 2.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0659329	Sterimol/B1: 2.56378	Sterimol/B2: 2.82747	Sterimol/B3: 4.71901
Sterimol/B4: 6.71409	Sterimol/L: 16.3838

Surface and Volume Properties
Accessible surface: 518.651	Positive charged surface: 356.602	Negative charged surface: 162.049	Volume: 284.875
Hydrophobic surface: 419.955	Hydrophilic surface: 98.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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.