MMsINC Database Search


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MMsINC code: MMs02097994

Type: Neutral
Formula: C₁₄H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)C(C)C)N(C)C

InChI:

InChI=1/C14H22N4O2S/c1-9(2)18-8-15-14-12(18)7-10(3)11(4)13(14)16-21(19,20)17(5)6/h7-9,16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1168 kcal/mol

Physical Properties
Molecular Weight: 310.422 g/mol	logS: -2.59825	SlogP: 2.54784	Reactive groups: 0

Topological Properties
Globularity: 0.155888	Sterimol/B1: 2.15386	Sterimol/B2: 2.9907	Sterimol/B3: 4.56999
Sterimol/B4: 9.2638	Sterimol/L: 12.2655

Surface and Volume Properties
Accessible surface: 517.176	Positive charged surface: 356.209	Negative charged surface: 160.967	Volume: 291.75
Hydrophobic surface: 403.612	Hydrophilic surface: 113.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.