MMsINC Database Search


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MMsINC code: MMs03723379

Type: Neutral
Formula: C₁₄H₁₈N₄OS

SMILES:

S1CC(=O)N(CCCn2ccnc2)C1c1n(ccc1)C

InChI:

InChI=1/C14H18N4OS/c1-16-6-2-4-12(16)14-18(13(19)10-20-14)8-3-7-17-9-5-15-11-17/h2,4-6,9,11,14H,3,7-8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1179 kcal/mol

Physical Properties
Molecular Weight: 290.391 g/mol	logS: -1.43096	SlogP: 2.607	Reactive groups: 0

Topological Properties
Globularity: 0.148896	Sterimol/B1: 2.37163	Sterimol/B2: 2.69759	Sterimol/B3: 5.18409
Sterimol/B4: 8.00901	Sterimol/L: 13.8588

Surface and Volume Properties
Accessible surface: 513.298	Positive charged surface: 356.462	Negative charged surface: 156.836	Volume: 281.375
Hydrophobic surface: 383.647	Hydrophilic surface: 129.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.