MMsINC Database Search


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MMsINC code: MMs01241127

Type: Neutral
Formula: C₁₉H₁₈N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2-n1c2c(nc1)cccc2)CC

InChI:

InChI=1/C19H18N4S/c1-2-16-21-18(23-11-20-13-8-4-5-9-14(13)23)17-12-7-3-6-10-15(12)24-19(17)22-16/h4-5,8-9,11H,2-3,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2458 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -6.28437	SlogP: 4.47131	Reactive groups: 0

Topological Properties
Globularity: 0.162774	Sterimol/B1: 3.66991	Sterimol/B2: 4.81297	Sterimol/B3: 5.47729
Sterimol/B4: 7.41378	Sterimol/L: 13.6887

Surface and Volume Properties
Accessible surface: 568.58	Positive charged surface: 357.547	Negative charged surface: 208.205	Volume: 316.5
Hydrophobic surface: 490.143	Hydrophilic surface: 78.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.