MMsINC Database Search


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MMsINC code: MMs02211686

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(\N=C/c2ccccc2O)cc1

InChI:

InChI=1/C19H18N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h3-12,24H,1-2H3,(H,21,22,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3608 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -4.74089	SlogP: 3.35044	Reactive groups: 0

Topological Properties
Globularity: 0.114748	Sterimol/B1: 2.34914	Sterimol/B2: 4.14276	Sterimol/B3: 4.84736
Sterimol/B4: 8.16137	Sterimol/L: 16.005

Surface and Volume Properties
Accessible surface: 600.144	Positive charged surface: 354.507	Negative charged surface: 245.636	Volume: 341.875
Hydrophobic surface: 411.244	Hydrophilic surface: 188.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.