MMsINC Database Search


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MMsINC code: MMs00882486

Type: Neutral
Formula: C₁₈H₂₁NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)CC)C1c1ccccc1OC

InChI:

InChI=1/C18H21NO3S2/c1-3-14-8-10-15(11-9-14)24(20,21)19-12-13-23-18(19)16-6-4-5-7-17(16)22-2/h4-11,18H,3,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6707 kcal/mol

Physical Properties
Molecular Weight: 363.502 g/mol	logS: -5.12731	SlogP: 3.78937	Reactive groups: 0

Topological Properties
Globularity: 0.125847	Sterimol/B1: 3.59024	Sterimol/B2: 3.67081	Sterimol/B3: 5.15876
Sterimol/B4: 6.32725	Sterimol/L: 16.1853

Surface and Volume Properties
Accessible surface: 592.919	Positive charged surface: 375.597	Negative charged surface: 217.322	Volume: 334
Hydrophobic surface: 488.611	Hydrophilic surface: 104.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.