MMsINC Database Search


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MMsINC code: MMs01310225

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nccn1C

InChI:

InChI=1/C15H17N3OS/c1-17-10-8-16-15(17)20-11-14(19)18-9-4-6-12-5-2-3-7-13(12)18/h2-3,5,7-8,10H,4,6,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.982 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -3.78233	SlogP: 2.85077	Reactive groups: 0

Topological Properties
Globularity: 0.019665	Sterimol/B1: 2.69082	Sterimol/B2: 3.29634	Sterimol/B3: 3.2964
Sterimol/B4: 6.57858	Sterimol/L: 15.9614

Surface and Volume Properties
Accessible surface: 527.4	Positive charged surface: 371.022	Negative charged surface: 156.379	Volume: 276.375
Hydrophobic surface: 438.65	Hydrophilic surface: 88.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.