MMsINC Database Search


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MMsINC code: MMs00399870

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H20N4O2S/c1-13-2-4-15-16(10-13)22-19(21-15)14-3-5-17(20-11-14)26-12-18(24)23-6-8-25-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1985 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.39674	SlogP: 2.88422	Reactive groups: 0

Topological Properties
Globularity: 0.0103595	Sterimol/B1: 2.63879	Sterimol/B2: 2.91635	Sterimol/B3: 3.14268
Sterimol/B4: 7.72077	Sterimol/L: 20.9284

Surface and Volume Properties
Accessible surface: 646.106	Positive charged surface: 439.649	Negative charged surface: 206.457	Volume: 345.5
Hydrophobic surface: 523.801	Hydrophilic surface: 122.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.