MMsINC Database Search


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MMsINC code: MMs00244117

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C19H18N4O2S/c1-13(24)21-15-8-5-9-16(10-15)22-18(25)12-26-19-20-11-17(23-19)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,23)(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4932 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -6.2133	SlogP: 3.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0104357	Sterimol/B1: 2.55429	Sterimol/B2: 2.90225	Sterimol/B3: 3.22935
Sterimol/B4: 7.41988	Sterimol/L: 21.1278

Surface and Volume Properties
Accessible surface: 657.249	Positive charged surface: 378.578	Negative charged surface: 278.671	Volume: 342.25
Hydrophobic surface: 462.979	Hydrophilic surface: 194.27

Pharmacophoric Properties
Hydrogen bond donors: 4	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.