MMsINC Database Search


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MMsINC code: MMs01589735

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C17H21NO3S/c1-13-4-5-14(2)17(12-13)22(19,20)18-11-10-15-6-8-16(21-3)9-7-15/h4-9,12,18H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1974 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.737	SlogP: 2.83301	Reactive groups: 0

Topological Properties
Globularity: 0.137989	Sterimol/B1: 2.31243	Sterimol/B2: 3.1836	Sterimol/B3: 5.27883
Sterimol/B4: 7.90372	Sterimol/L: 14.8244

Surface and Volume Properties
Accessible surface: 580.204	Positive charged surface: 354.945	Negative charged surface: 225.259	Volume: 306.5
Hydrophobic surface: 497.925	Hydrophilic surface: 82.279

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.