MMsINC Database Search


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MMsINC code: MMs01332496

Type: Neutral
Formula: C₁₇H₁₇NS₂

SMILES:

S1c2c(NC(=CC1(C)C)\C=C\c1sccc1)cccc2

InChI:

InChI=1/C17H17NS2/c1-17(2)12-13(9-10-14-6-5-11-19-14)18-15-7-3-4-8-16(15)20-17/h3-12,18H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.248 kcal/mol

Physical Properties
Molecular Weight: 299.462 g/mol	logS: -5.65776	SlogP: 5.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0564333	Sterimol/B1: 2.17055	Sterimol/B2: 2.9391	Sterimol/B3: 4.03023
Sterimol/B4: 9.06423	Sterimol/L: 14.7267

Surface and Volume Properties
Accessible surface: 533.085	Positive charged surface: 273.714	Negative charged surface: 259.372	Volume: 294.375
Hydrophobic surface: 452.234	Hydrophilic surface: 80.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.