MMsINC Database Search


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MMsINC code: MMs01897724

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1(=O)(=O)CC(NCc2ccccc2)C(NCc2ccccc2)C1

InChI:

InChI=1/C18H22N2O2S/c21-23(22)13-17(19-11-15-7-3-1-4-8-15)18(14-23)20-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2174 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -2.92023	SlogP: 2.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0678967	Sterimol/B1: 2.8085	Sterimol/B2: 2.93002	Sterimol/B3: 3.79337
Sterimol/B4: 9.9839	Sterimol/L: 15.4242

Surface and Volume Properties
Accessible surface: 593.775	Positive charged surface: 329.499	Negative charged surface: 264.276	Volume: 320.5
Hydrophobic surface: 488.128	Hydrophilic surface: 105.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01897725
IBS-ZINC04814050