MMsINC Database Search


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MMsINC code: MMs03580335

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

S=C1NN=C(N1\N=C\c1ccc(cc1)C(C)C)c1cc(ccc1)C

InChI:

InChI=1/C19H20N4S/c1-13(2)16-9-7-15(8-10-16)12-20-23-18(21-22-19(23)24)17-6-4-5-14(3)11-17/h4-13H,1-3H3,(H,22,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.349 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -7.04789	SlogP: 4.00422	Reactive groups: 0

Topological Properties
Globularity: 0.0256981	Sterimol/B1: 2.94044	Sterimol/B2: 3.58059	Sterimol/B3: 3.6323
Sterimol/B4: 9.19872	Sterimol/L: 16.5939

Surface and Volume Properties
Accessible surface: 600.811	Positive charged surface: 334.896	Negative charged surface: 265.915	Volume: 333.625
Hydrophobic surface: 411.021	Hydrophilic surface: 189.79

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.