MMsINC Database Search


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MMsINC code: MMs01016857

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C18H20N2O3S/c1-13-5-3-7-16(11-13)19-18(21)15-8-9-17-14(12-15)6-4-10-20(17)24(2,22)23/h3,5,7-9,11-12H,4,6,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1066 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.12799	SlogP: 2.95949	Reactive groups: 0

Topological Properties
Globularity: 0.0359375	Sterimol/B1: 2.47876	Sterimol/B2: 3.86341	Sterimol/B3: 4.1776
Sterimol/B4: 6.04813	Sterimol/L: 17.1423

Surface and Volume Properties
Accessible surface: 582.359	Positive charged surface: 342.386	Negative charged surface: 239.973	Volume: 317.875
Hydrophobic surface: 485.197	Hydrophilic surface: 97.162

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.