MMsINC Database Search


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MMsINC code: MMs01053895

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H18N2O3S/c1-12-8-13(2)10-16(9-12)20-24(21,22)17-6-4-15(5-7-17)18-11-14(3)19-23-18/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0896 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.34948	SlogP: 4.06766	Reactive groups: 0

Topological Properties
Globularity: 0.161067	Sterimol/B1: 2.11998	Sterimol/B2: 4.28997	Sterimol/B3: 6.59643
Sterimol/B4: 6.91321	Sterimol/L: 15.9989

Surface and Volume Properties
Accessible surface: 587.955	Positive charged surface: 319.335	Negative charged surface: 268.62	Volume: 315.375
Hydrophobic surface: 480.793	Hydrophilic surface: 107.162

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.