MMsINC Database Search


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MMsINC code: MMs00520330

Type: Neutral
Formula: C₁₇H₁₃N₃O₃S₂

SMILES:

S1c2cc(S(=O)(=O)Nc3c4ncccc4ccc3)ccc2N(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6447 kcal/mol

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

Topological Properties
Globularity: 0.254199	Sterimol/B1: 3.25573	Sterimol/B2: 4.07242	Sterimol/B3: 5.40112
Sterimol/B4: 6.97009	Sterimol/L: 13.3893

Surface and Volume Properties
Accessible surface: 560.15	Positive charged surface: 300.309	Negative charged surface: 253.998	Volume: 312.375
Hydrophobic surface: 371.441	Hydrophilic surface: 188.709

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.