MMsINC Database Search


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MMsINC code: MMs01681022

Type: Neutral
Formula: C₁₆H₁₇N₃OS₂

SMILES:

S1c2c(N(CCC1C)C(=O)CSc1ncccn1)cccc2

InChI:

InChI=1/C16H17N3OS2/c1-12-7-10-19(13-5-2-3-6-14(13)22-12)15(20)11-21-16-17-8-4-9-18-16/h2-6,8-9,12H,7,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8773 kcal/mol

Physical Properties
Molecular Weight: 331.464 g/mol	logS: -5.50054	SlogP: 3.4862	Reactive groups: 0

Topological Properties
Globularity: 0.115556	Sterimol/B1: 2.21498	Sterimol/B2: 3.28185	Sterimol/B3: 5.50101
Sterimol/B4: 7.13767	Sterimol/L: 15.6394

Surface and Volume Properties
Accessible surface: 557.507	Positive charged surface: 356.479	Negative charged surface: 201.028	Volume: 304.75
Hydrophobic surface: 420.618	Hydrophilic surface: 136.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.