MMsINC Database Search


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MMsINC code: MMs02669103

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1OC)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1197 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.5455	SlogP: 3.5635	Reactive groups: 0

Topological Properties
Globularity: 0.112218	Sterimol/B1: 3.5866	Sterimol/B2: 4.21949	Sterimol/B3: 4.4227
Sterimol/B4: 5.51802	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 571.609	Positive charged surface: 343.832	Negative charged surface: 227.777	Volume: 307.125
Hydrophobic surface: 449.947	Hydrophilic surface: 121.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.