MMsINC Database Search


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MMsINC code: MMs00998046

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

S(Cc1ncccc1)c1nc2c(n1S(=O)(=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H17N3O3S2/c1-26-16-9-11-17(12-10-16)28(24,25)23-19-8-3-2-7-18(19)22-20(23)27-14-15-6-4-5-13-21-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9297 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -6.08174	SlogP: 4.2356	Reactive groups: 0

Topological Properties
Globularity: 0.09009	Sterimol/B1: 2.36626	Sterimol/B2: 2.39034	Sterimol/B3: 5.64593
Sterimol/B4: 10.9538	Sterimol/L: 16.2158

Surface and Volume Properties
Accessible surface: 651.107	Positive charged surface: 383.833	Negative charged surface: 267.273	Volume: 361.625
Hydrophobic surface: 538.933	Hydrophilic surface: 112.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.