MMsINC Database Search


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MMsINC code: MMs01320699

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S(CC(=O)NC(CCc1ccccc1)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3OS/c1-14(11-12-15-7-3-2-4-8-15)20-18(23)13-24-19-21-16-9-5-6-10-17(16)22-19/h2-10,14H,11-13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2094 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.95864	SlogP: 3.79247	Reactive groups: 0

Topological Properties
Globularity: 0.0360731	Sterimol/B1: 2.17919	Sterimol/B2: 2.47744	Sterimol/B3: 4.5067
Sterimol/B4: 8.4861	Sterimol/L: 19.7772

Surface and Volume Properties
Accessible surface: 639.838	Positive charged surface: 380.801	Negative charged surface: 259.038	Volume: 337.875
Hydrophobic surface: 495.722	Hydrophilic surface: 144.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.