MMsINC Database Search


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MMsINC code: MMs00164343

Type: Neutral
Formula: C₁₈H₂₁NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OCC)cc2)C1c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S2/c1-3-22-16-8-10-17(11-9-16)24(20,21)19-12-13-23-18(19)15-6-4-14(2)5-7-15/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)=64.24 kcal/mol

Physical Properties
Molecular Weight: 363.502 g/mol	logS: -4.9393	SlogP: 3.92552	Reactive groups: 0

Topological Properties
Globularity: 0.116662	Sterimol/B1: 3.34639	Sterimol/B2: 4.21763	Sterimol/B3: 5.00682
Sterimol/B4: 7.23698	Sterimol/L: 14.7208

Surface and Volume Properties
Accessible surface: 559.907	Positive charged surface: 336.581	Negative charged surface: 223.327	Volume: 332.875
Hydrophobic surface: 434.457	Hydrophilic surface: 125.45

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.