MMsINC Database Search


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MMsINC code: MMs00860838

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(Cc2ccccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O4S/c1-13(11-14-7-3-2-4-8-14)19-17(21)12-20-18(22)15-9-5-6-10-16(15)25(20,23)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)=53.2669 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.15562	SlogP: 1.57847	Reactive groups: 0

Topological Properties
Globularity: 0.079508	Sterimol/B1: 1.96968	Sterimol/B2: 3.09496	Sterimol/B3: 4.32259
Sterimol/B4: 8.55731	Sterimol/L: 15.7119

Surface and Volume Properties
Accessible surface: 595.343	Positive charged surface: 315.657	Negative charged surface: 279.686	Volume: 321.125
Hydrophobic surface: 446.7	Hydrophilic surface: 148.643

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.