MMsINC Database Search


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MMsINC code: MMs00132754

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nc(ccn1)C

InChI:

InChI=1/C15H17N3OS/c1-3-12-4-6-13(7-5-12)18-14(19)10-20-15-16-9-8-11(2)17-15/h4-9H,3,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6254 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -5.20984	SlogP: 3.07819	Reactive groups: 0

Topological Properties
Globularity: 0.0167924	Sterimol/B1: 2.29079	Sterimol/B2: 3.26695	Sterimol/B3: 3.67572
Sterimol/B4: 4.39383	Sterimol/L: 19.5878

Surface and Volume Properties
Accessible surface: 565.563	Positive charged surface: 365.239	Negative charged surface: 200.324	Volume: 280
Hydrophobic surface: 437.854	Hydrophilic surface: 127.709

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.