MMsINC Database Search


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MMsINC code: MMs02094533

Type: Neutral
Formula: C₁₅H₁₉N₃OS₂

SMILES:

S(Cc1ccc(OC)cc1)c1nc(cc(n1)NC)CSC

InChI:

InChI=1/C15H19N3OS2/c1-16-14-8-12(10-20-3)17-15(18-14)21-9-11-4-6-13(19-2)7-5-11/h4-8H,9-10H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9035 kcal/mol

Physical Properties
Molecular Weight: 321.469 g/mol	logS: -4.95524	SlogP: 4.215	Reactive groups: 0

Topological Properties
Globularity: 0.0427934	Sterimol/B1: 2.56039	Sterimol/B2: 3.32742	Sterimol/B3: 4.01414
Sterimol/B4: 9.0114	Sterimol/L: 18.9987

Surface and Volume Properties
Accessible surface: 609.983	Positive charged surface: 419.273	Negative charged surface: 190.71	Volume: 308.375
Hydrophobic surface: 457.68	Hydrophilic surface: 152.303

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.