MMsINC Database Search


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MMsINC code: MMs01034001

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1(=O)(=O)c2c(N(CC(=O)Nc3ccccc3)C(=O)CC1C)cccc2

InChI:

InChI=1/C18H18N2O4S/c1-13-11-18(22)20(12-17(21)19-14-7-3-2-4-8-14)15-9-5-6-10-16(15)25(13,23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.913 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.97607	SlogP: 2.2242	Reactive groups: 0

Topological Properties
Globularity: 0.095494	Sterimol/B1: 2.44622	Sterimol/B2: 2.69023	Sterimol/B3: 5.16573
Sterimol/B4: 6.88977	Sterimol/L: 15.872

Surface and Volume Properties
Accessible surface: 563.192	Positive charged surface: 308.206	Negative charged surface: 254.986	Volume: 316.875
Hydrophobic surface: 431.814	Hydrophilic surface: 131.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.