MMsINC Database Search


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MMsINC code: MMs00171157

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C18H20N2O3S/c1-3-13-6-4-5-7-16(13)19-18(21)15-8-9-17-14(12-15)10-11-20(17)24(2,22)23/h4-9,12H,3,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6338 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.12799	SlogP: 2.82334	Reactive groups: 0

Topological Properties
Globularity: 0.0323557	Sterimol/B1: 2.4811	Sterimol/B2: 2.7404	Sterimol/B3: 3.62967
Sterimol/B4: 7.35723	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 584.511	Positive charged surface: 338.244	Negative charged surface: 246.268	Volume: 319.875
Hydrophobic surface: 474.363	Hydrophilic surface: 110.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.