MMsINC Database Search


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MMsINC code: MMs01616036

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S1c2c(NC(=O)C1C)cc(cc2)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C18H18N2O3S/c1-11-17(21)20-14-9-12(7-8-16(14)24-11)18(22)19-10-13-5-3-4-6-15(13)23-2/h3-9,11H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6015 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.04883	SlogP: 3.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0840152	Sterimol/B1: 3.34885	Sterimol/B2: 3.39718	Sterimol/B3: 5.08946
Sterimol/B4: 6.50031	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 592.86	Positive charged surface: 360.595	Negative charged surface: 232.264	Volume: 316.625
Hydrophobic surface: 421.785	Hydrophilic surface: 171.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.