MMsINC Database Search


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MMsINC code: MMs00878788

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc2OCCOc2cc1)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O4S/c25-29(26,24-15-6-9-19-20(12-15)28-11-10-27-19)16-7-8-17-18(13-16)23-21(22-17)14-4-2-1-3-5-14/h1-9,12-13,24H,10-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.095 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -6.40168	SlogP: 3.8019	Reactive groups: 0

Topological Properties
Globularity: 0.113068	Sterimol/B1: 3.79365	Sterimol/B2: 4.2962	Sterimol/B3: 4.32075
Sterimol/B4: 8.56072	Sterimol/L: 15.5377

Surface and Volume Properties
Accessible surface: 645.825	Positive charged surface: 378.16	Negative charged surface: 267.665	Volume: 356
Hydrophobic surface: 510.499	Hydrophilic surface: 135.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.