MMsINC Database Search


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MMsINC code: MMs02716803

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S(=O)(=O)(n1c2c(cc1C(O)c1cccnc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C21H18N2O4S/c1-27-17-9-10-19-16(12-17)13-20(21(24)15-6-5-11-22-14-15)23(19)28(25,26)18-7-3-2-4-8-18/h2-14,21,24H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.737 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.09982	SlogP: 3.4591	Reactive groups: 0

Topological Properties
Globularity: 0.161123	Sterimol/B1: 3.14813	Sterimol/B2: 5.10699	Sterimol/B3: 5.78271
Sterimol/B4: 6.3885	Sterimol/L: 14.8247

Surface and Volume Properties
Accessible surface: 590.302	Positive charged surface: 336.057	Negative charged surface: 248.574	Volume: 353.125
Hydrophobic surface: 472.511	Hydrophilic surface: 117.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.