MMsINC Database Search


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MMsINC code: MMs00520329

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S₂

SMILES:

S1c2cc(S(=O)(=O)Nc3cc4c(nc3)cccc4)ccc2N(C)C1=O

InChI:

InChI=1/C17H13N3O3S2/c1-20-15-7-6-13(9-16(15)24-17(20)21)25(22,23)19-12-8-11-4-2-3-5-14(11)18-10-12/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1453 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -4.36185	SlogP: 3.6975	Reactive groups: 0

Topological Properties
Globularity: 0.138807	Sterimol/B1: 2.55901	Sterimol/B2: 2.92712	Sterimol/B3: 5.06301
Sterimol/B4: 8.45745	Sterimol/L: 14.0833

Surface and Volume Properties
Accessible surface: 564.796	Positive charged surface: 301.594	Negative charged surface: 259.671	Volume: 312.875
Hydrophobic surface: 363.8	Hydrophilic surface: 200.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.