MMsINC Database Search


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MMsINC code: MMs00988648

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(C)c1cc(NC(=O)Cn2c3cc(oc3cc2C(OC)=O)C)ccc1

InChI:

InChI=1/C18H18N2O4S/c1-11-7-14-16(24-11)9-15(18(22)23-2)20(14)10-17(21)19-12-5-4-6-13(8-12)25-3/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4811 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.00211	SlogP: 3.95632	Reactive groups: 0

Topological Properties
Globularity: 0.079556	Sterimol/B1: 2.10005	Sterimol/B2: 3.81087	Sterimol/B3: 3.97443
Sterimol/B4: 10.8702	Sterimol/L: 16.3664

Surface and Volume Properties
Accessible surface: 620.888	Positive charged surface: 372.581	Negative charged surface: 248.307	Volume: 329.125
Hydrophobic surface: 496.25	Hydrophilic surface: 124.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.