MMsINC Database Search


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MMsINC code: MMs02610273

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCC(OC)OC)c1)C

InChI:

InChI=1/C18H20N4O2S/c1-12-21-15(8-17(22-12)20-11-18(23-2)24-3)13-7-14(10-19-9-13)16-5-4-6-25-16/h4-10,18H,11H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3208 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.73973	SlogP: 3.60632	Reactive groups: 0

Topological Properties
Globularity: 0.0263983	Sterimol/B1: 2.04466	Sterimol/B2: 3.91442	Sterimol/B3: 4.02866
Sterimol/B4: 8.76885	Sterimol/L: 19.1519

Surface and Volume Properties
Accessible surface: 641.62	Positive charged surface: 434.638	Negative charged surface: 201.527	Volume: 338.5
Hydrophobic surface: 544.515	Hydrophilic surface: 97.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.