MMsINC Database Search


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MMsINC code: MMs02029770

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2SCCn2c1)CC

InChI:

InChI=1/C17H17N3O2S3/c1-2-14-7-8-16(24-14)25(21,22)19-13-5-3-12(4-6-13)15-11-20-9-10-23-17(20)18-15/h3-8,11,19H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8094 kcal/mol

Physical Properties
Molecular Weight: 391.54 g/mol	logS: -6.19228	SlogP: 4.34687	Reactive groups: 0

Topological Properties
Globularity: 0.0507899	Sterimol/B1: 2.34141	Sterimol/B2: 3.00685	Sterimol/B3: 4.18917
Sterimol/B4: 7.87548	Sterimol/L: 18.1595

Surface and Volume Properties
Accessible surface: 624.244	Positive charged surface: 354.925	Negative charged surface: 269.319	Volume: 336.75
Hydrophobic surface: 420.672	Hydrophilic surface: 203.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.