MMsINC Database Search


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MMsINC code: MMs01230712

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1)NCC(O)c1ccccc1

InChI:

InChI=1/C15H16N2OS/c18-14(12-7-3-1-4-8-12)11-16-15(19)17-13-9-5-2-6-10-13/h1-10,14,18H,11H2,(H2,16,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6614 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.21019	SlogP: 2.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0527486	Sterimol/B1: 3.159	Sterimol/B2: 3.3657	Sterimol/B3: 4.1274
Sterimol/B4: 4.81372	Sterimol/L: 16.9121

Surface and Volume Properties
Accessible surface: 525.593	Positive charged surface: 289.946	Negative charged surface: 235.647	Volume: 266.75
Hydrophobic surface: 399.918	Hydrophilic surface: 125.675

Pharmacophoric Properties
Hydrogen bond donors: 3	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.