MMsINC Database Search


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MMsINC code: MMs00140587

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(CC)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C15H16N2OS/c1-2-19-14-8-4-3-7-13(14)15(18)17-11-12-6-5-9-16-10-12/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0031 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.38938	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.0420968	Sterimol/B1: 2.04889	Sterimol/B2: 3.43082	Sterimol/B3: 3.80747
Sterimol/B4: 7.78567	Sterimol/L: 16.7758

Surface and Volume Properties
Accessible surface: 524.102	Positive charged surface: 345.057	Negative charged surface: 179.045	Volume: 268.875
Hydrophobic surface: 426.385	Hydrophilic surface: 97.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.