MMsINC Database Search


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MMsINC code: MMs00127717

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C18H20N2O3S/c1-3-13-4-7-16(8-5-13)19-18(21)15-6-9-17-14(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)=81.6409 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.44144	SlogP: 2.82334	Reactive groups: 0

Topological Properties
Globularity: 0.029353	Sterimol/B1: 2.47641	Sterimol/B2: 3.73572	Sterimol/B3: 3.77818
Sterimol/B4: 4.69348	Sterimol/L: 19.1434

Surface and Volume Properties
Accessible surface: 600.24	Positive charged surface: 353.608	Negative charged surface: 246.631	Volume: 319.375
Hydrophobic surface: 478.35	Hydrophilic surface: 121.89

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.