MMsINC Database Search


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MMsINC code: MMs02687961

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6382 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.77279	SlogP: 3.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0283373	Sterimol/B1: 2.47156	Sterimol/B2: 3.09515	Sterimol/B3: 4.90152
Sterimol/B4: 5.16222	Sterimol/L: 18.8379

Surface and Volume Properties
Accessible surface: 605.738	Positive charged surface: 358.028	Negative charged surface: 247.71	Volume: 330.375
Hydrophobic surface: 466.235	Hydrophilic surface: 139.503

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.