MMsINC Database Search


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MMsINC code: MMs02931384

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c2cc(OCc3ccccc3)ccc2[nH]c1)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O3S/c1-17-7-10-21(11-8-17)30(27,28)26-25-15-19-14-24-23-12-9-20(13-22(19)23)29-16-18-5-3-2-4-6-18/h2-15,24,26H,16H2,1H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.594 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -6.09474	SlogP: 4.63412	Reactive groups: 0

Topological Properties
Globularity: 0.180348	Sterimol/B1: 2.25185	Sterimol/B2: 2.37486	Sterimol/B3: 7.29055
Sterimol/B4: 11.1854	Sterimol/L: 14.4468

Surface and Volume Properties
Accessible surface: 684.243	Positive charged surface: 367.231	Negative charged surface: 311.368	Volume: 391.25
Hydrophobic surface: 519.44	Hydrophilic surface: 164.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.