MMsINC Database Search


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MMsINC code: MMs02750466

Type: Neutral
Formula: C₂₃H₁₇N₃O₂S₂

SMILES:

s1cccc1C=1n2nc(cc2N=CC=1S(=O)(=O)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H17N3O2S2/c1-16-9-11-17(12-10-16)19-14-22-24-15-21(30(27,28)18-6-3-2-4-7-18)23(26(22)25-19)20-8-5-13-29-20/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.365 kcal/mol

Physical Properties
Molecular Weight: 431.54 g/mol	logS: -7.34749	SlogP: 5.14401	Reactive groups: 0

Topological Properties
Globularity: 0.0669284	Sterimol/B1: 3.77775	Sterimol/B2: 4.2191	Sterimol/B3: 5.20525
Sterimol/B4: 6.8047	Sterimol/L: 18.4506

Surface and Volume Properties
Accessible surface: 663.416	Positive charged surface: 322.694	Negative charged surface: 340.722	Volume: 385.5
Hydrophobic surface: 572.876	Hydrophilic surface: 90.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.