MMsINC Database Search


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MMsINC code: MMs00176107

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)CC1(O)c2c(NC1=O)cccc2)CC

InChI:

InChI=1/C18H18N2O5S/c1-2-26(24,25)20-13-7-5-6-12(10-13)16(21)11-18(23)14-8-3-4-9-15(14)19-17(18)22/h3-10,20,23H,2,11H2,1H3,(H,19,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6116 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.65319	SlogP: 2.1724	Reactive groups: 0

Topological Properties
Globularity: 0.0710613	Sterimol/B1: 2.19602	Sterimol/B2: 2.87417	Sterimol/B3: 5.45044
Sterimol/B4: 5.97349	Sterimol/L: 17.9074

Surface and Volume Properties
Accessible surface: 598.997	Positive charged surface: 331.697	Negative charged surface: 267.3	Volume: 327.125
Hydrophobic surface: 383.673	Hydrophilic surface: 215.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.