MMsINC Database Search


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MMsINC code: MMs01635078

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H23NO2S/c1-14-9-10-15(2)18(13-14)22(20,21)19-16(3)11-12-17-7-5-4-6-8-17/h4-10,13,16,19H,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3385 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.2156	SlogP: 3.60301	Reactive groups: 0

Topological Properties
Globularity: 0.241393	Sterimol/B1: 2.18195	Sterimol/B2: 3.34005	Sterimol/B3: 6.45835
Sterimol/B4: 7.20505	Sterimol/L: 14.9697

Surface and Volume Properties
Accessible surface: 549.313	Positive charged surface: 312.189	Negative charged surface: 237.123	Volume: 316.75
Hydrophobic surface: 463.584	Hydrophilic surface: 85.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.