MMsINC Database Search


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MMsINC code: MMs01511704

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1cc(ccc1)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C19H20N4O3S/c1-12-7-6-8-15(11-12)20-19(24)16-9-4-5-10-17(16)23-27(25,26)18-13(2)21-22-14(18)3/h4-11,23H,1-3H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.182 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.55345	SlogP: 3.38806	Reactive groups: 0

Topological Properties
Globularity: 0.0754678	Sterimol/B1: 3.94403	Sterimol/B2: 4.29887	Sterimol/B3: 5.50598
Sterimol/B4: 6.2738	Sterimol/L: 16.081

Surface and Volume Properties
Accessible surface: 593.76	Positive charged surface: 329.294	Negative charged surface: 264.466	Volume: 346
Hydrophobic surface: 442.54	Hydrophilic surface: 151.22

Pharmacophoric Properties
Hydrogen bond donors: 4	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.