MMsINC Database Search


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MMsINC code: MMs00382779

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1nc2cccnc2n1C

InChI:

InChI=1/C17H18N4O2S/c1-11-6-7-14(23-3)13(9-11)19-15(22)10-24-17-20-12-5-4-8-18-16(12)21(17)2/h4-9H,10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8614 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -5.82138	SlogP: 3.37532	Reactive groups: 0

Topological Properties
Globularity: 0.0163789	Sterimol/B1: 2.01844	Sterimol/B2: 2.13879	Sterimol/B3: 3.95881
Sterimol/B4: 8.79266	Sterimol/L: 18.4108

Surface and Volume Properties
Accessible surface: 612.15	Positive charged surface: 441.693	Negative charged surface: 170.457	Volume: 320.75
Hydrophobic surface: 504.023	Hydrophilic surface: 108.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.