MMsINC Database Search


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MMsINC code: MMs01506161

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)Cc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-13-5-6-15(11-14(13)2)12-18(21)19-16-7-9-17(10-8-16)24(22,23)20(3)4/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3126 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.27774	SlogP: 2.73491	Reactive groups: 0

Topological Properties
Globularity: 0.0548103	Sterimol/B1: 2.69819	Sterimol/B2: 3.27305	Sterimol/B3: 4.82678
Sterimol/B4: 5.61163	Sterimol/L: 18.7539

Surface and Volume Properties
Accessible surface: 622.135	Positive charged surface: 404.387	Negative charged surface: 217.747	Volume: 330.625
Hydrophobic surface: 528.556	Hydrophilic surface: 93.579

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.