MMsINC Database Search


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MMsINC code: MMs03349873

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S=C1NN=C(N1\N=C\c1cc(OC)ccc1)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C19H20N4O2S/c1-13(2)25-17-9-5-7-15(11-17)18-21-22-19(26)23(18)20-12-14-6-4-8-16(10-14)24-3/h4-13H,1-3H3,(H,22,26)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.052 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.82479	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0146608	Sterimol/B1: 2.46275	Sterimol/B2: 3.78276	Sterimol/B3: 4.12784
Sterimol/B4: 7.51325	Sterimol/L: 19.7967

Surface and Volume Properties
Accessible surface: 639.677	Positive charged surface: 381.829	Negative charged surface: 257.848	Volume: 347.125
Hydrophobic surface: 430.994	Hydrophilic surface: 208.683

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.