MMsINC Database Search


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MMsINC code: MMs02650280

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N2O2S/c1-15-8-9-18(14-16(15)2)23(21,22)20-12-10-19(11-13-20)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.572 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.11687	SlogP: 2.81434	Reactive groups: 0

Topological Properties
Globularity: 0.19403	Sterimol/B1: 2.67003	Sterimol/B2: 3.11076	Sterimol/B3: 5.14614
Sterimol/B4: 7.7055	Sterimol/L: 14.3123

Surface and Volume Properties
Accessible surface: 563.002	Positive charged surface: 340.629	Negative charged surface: 222.373	Volume: 318.875
Hydrophobic surface: 494.696	Hydrophilic surface: 68.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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.