MMsINC Database Search


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MMsINC code: MMs02819756

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

S(C)c1nc(N(Cc2ccccc2)Cc2ccccc2)cc(n1)N

InChI:

InChI=1/C19H20N4S/c1-24-19-21-17(20)12-18(22-19)23(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0218 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -5.71749	SlogP: 4.5203	Reactive groups: 0

Topological Properties
Globularity: 0.170412	Sterimol/B1: 2.37734	Sterimol/B2: 2.7731	Sterimol/B3: 5.41957
Sterimol/B4: 10.1334	Sterimol/L: 14.0647

Surface and Volume Properties
Accessible surface: 592.96	Positive charged surface: 344.546	Negative charged surface: 248.414	Volume: 333
Hydrophobic surface: 446.325	Hydrophilic surface: 146.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.