MMsINC Database Search


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MMsINC code: MMs01238493

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C18H23NO2S/c1-13-12-14(2)16(4)18(15(13)3)22(20,21)19-11-10-17-8-6-5-7-9-17/h5-9,12,19H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1256 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.32101	SlogP: 3.44125	Reactive groups: 0

Topological Properties
Globularity: 0.188613	Sterimol/B1: 1.969	Sterimol/B2: 4.55374	Sterimol/B3: 4.77554
Sterimol/B4: 7.71674	Sterimol/L: 14.6632

Surface and Volume Properties
Accessible surface: 570.243	Positive charged surface: 325.014	Negative charged surface: 245.23	Volume: 313.25
Hydrophobic surface: 505.692	Hydrophilic surface: 64.551

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.