MMsINC Database Search


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MMsINC code: MMs01117076

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

S(CCOc1ccccc1C)c1nc(nc(c1)C)N

InChI:

InChI=1/C14H17N3OS/c1-10-5-3-4-6-12(10)18-7-8-19-13-9-11(2)16-14(15)17-13/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1515 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -4.2616	SlogP: 2.84674	Reactive groups: 0

Topological Properties
Globularity: 0.00884189	Sterimol/B1: 2.51221	Sterimol/B2: 2.51618	Sterimol/B3: 2.53188
Sterimol/B4: 6.68278	Sterimol/L: 17.5153

Surface and Volume Properties
Accessible surface: 549.201	Positive charged surface: 354.209	Negative charged surface: 194.991	Volume: 271.5
Hydrophobic surface: 409.484	Hydrophilic surface: 139.717

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.