MMsINC Database Search


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MMsINC code: MMs03770495

Type: Neutral
Formula: C₁₇H₂₀N₄O₂S₂

SMILES:

S(CC(=O)N\N=C(\C)/c1ccc(OC)cc1)c1nc(SC)nc(c1)C

InChI:

InChI=1/C17H20N4O2S2/c1-11-9-16(19-17(18-11)24-4)25-10-15(22)21-20-12(2)13-5-7-14(23-3)8-6-13/h5-9H,10H2,1-4H3,(H,21,22)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9825 kcal/mol

Physical Properties
Molecular Weight: 376.505 g/mol	logS: -6.09318	SlogP: 3.14802	Reactive groups: 0

Topological Properties
Globularity: 0.0218393	Sterimol/B1: 2.77459	Sterimol/B2: 3.23951	Sterimol/B3: 5.78872
Sterimol/B4: 6.12451	Sterimol/L: 17.762

Surface and Volume Properties
Accessible surface: 646.064	Positive charged surface: 384.537	Negative charged surface: 261.527	Volume: 347.75
Hydrophobic surface: 464.597	Hydrophilic surface: 181.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.