MMsINC Database Search


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MMsINC code: MMs02029734

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(ccc1)-c1nc2SCCn2c1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0488 kcal/mol

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

Topological Properties
Globularity: 0.122598	Sterimol/B1: 2.45863	Sterimol/B2: 3.53002	Sterimol/B3: 5.44345
Sterimol/B4: 7.99152	Sterimol/L: 16.4725

Surface and Volume Properties
Accessible surface: 622.667	Positive charged surface: 359.669	Negative charged surface: 262.998	Volume: 338.75
Hydrophobic surface: 424.214	Hydrophilic surface: 198.453

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.