MMsINC Database Search


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MMsINC code: MMs01264409

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1

InChI:

InChI=1/C18H16N4O3S2/c23-17(13-26-15-5-2-1-3-6-15)21-14-7-9-16(10-8-14)27(24,25)22-18-19-11-4-12-20-18/h1-12H,13H2,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1227 kcal/mol

Physical Properties
Molecular Weight: 400.483 g/mol	logS: -5.56915	SlogP: 3.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0228168	Sterimol/B1: 3.17948	Sterimol/B2: 3.93535	Sterimol/B3: 4.05864
Sterimol/B4: 6.30056	Sterimol/L: 20.2375

Surface and Volume Properties
Accessible surface: 639.386	Positive charged surface: 360.291	Negative charged surface: 279.095	Volume: 347.75
Hydrophobic surface: 449.387	Hydrophilic surface: 189.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.