MMsINC Database Search


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MMsINC code: MMs02587073

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O2S/c1-22(2)13-9-7-12(8-10-13)19-16(23)11-25-18-20-15-6-4-3-5-14(15)17(24)21-18/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5223 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -5.63071	SlogP: 3.1322	Reactive groups: 0

Topological Properties
Globularity: 0.00892316	Sterimol/B1: 2.22868	Sterimol/B2: 2.66858	Sterimol/B3: 3.3323
Sterimol/B4: 6.0421	Sterimol/L: 21.2031

Surface and Volume Properties
Accessible surface: 618.789	Positive charged surface: 402.76	Negative charged surface: 210.623	Volume: 328.375
Hydrophobic surface: 446.499	Hydrophilic surface: 172.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.