MMsINC Database Search


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MMsINC code: MMs01421949

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N(C)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H20N4O2S/c1-12-4-9-15-16(10-12)22-19(21-15)26-11-17(24)20-14-7-5-13(6-8-14)18(25)23(2)3/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.181 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.93821	SlogP: 3.30392	Reactive groups: 0

Topological Properties
Globularity: 0.00940072	Sterimol/B1: 2.55134	Sterimol/B2: 2.97269	Sterimol/B3: 3.13647
Sterimol/B4: 5.79589	Sterimol/L: 22.0264

Surface and Volume Properties
Accessible surface: 657.589	Positive charged surface: 427.526	Negative charged surface: 230.063	Volume: 346.25
Hydrophobic surface: 490.784	Hydrophilic surface: 166.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.