MMsINC Database Search


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MMsINC code: MMs02024364

Type: Neutral
Formula: C₁₈H₂₀N₆O₂S

SMILES:

S(CC(=O)NC1CCCC1)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H20N6O2S/c1-26-14-8-6-13(7-9-14)24-17-16(22-23-24)18(20-11-19-17)27-10-15(25)21-12-4-2-3-5-12/h6-9,11-12H,2-5,10H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0908 kcal/mol

Physical Properties
Molecular Weight: 384.464 g/mol	logS: -5.05342	SlogP: 2.37	Reactive groups: 0

Topological Properties
Globularity: 0.016883	Sterimol/B1: 2.56263	Sterimol/B2: 3.12306	Sterimol/B3: 3.65779
Sterimol/B4: 5.82127	Sterimol/L: 22.78

Surface and Volume Properties
Accessible surface: 665.674	Positive charged surface: 447.78	Negative charged surface: 217.894	Volume: 347.625
Hydrophobic surface: 479.195	Hydrophilic surface: 186.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.