MMsINC Database Search


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MMsINC code: MMs01075209

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(OCc2ccccc2)cc1)N(C)C

InChI:

InChI=1/C15H18N2O3S/c1-17(2)21(18,19)16-14-8-10-15(11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4898 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.81401	SlogP: 2.7503	Reactive groups: 0

Topological Properties
Globularity: 0.066376	Sterimol/B1: 2.46909	Sterimol/B2: 3.39581	Sterimol/B3: 4.52974
Sterimol/B4: 5.63891	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 544.147	Positive charged surface: 350.044	Negative charged surface: 194.103	Volume: 286.375
Hydrophobic surface: 455.447	Hydrophilic surface: 88.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.