MMsINC Database Search


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MMsINC code: MMs00088103

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(C(=O)N(CC)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C14H16N2OS/c1-3-16(4-2)14(17)18-12-9-5-7-11-8-6-10-15-13(11)12/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6053 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.77178	SlogP: 3.7887	Reactive groups: 0

Topological Properties
Globularity: 0.146377	Sterimol/B1: 2.43623	Sterimol/B2: 3.3598	Sterimol/B3: 5.36424
Sterimol/B4: 6.3196	Sterimol/L: 12.6478

Surface and Volume Properties
Accessible surface: 487.88	Positive charged surface: 314.676	Negative charged surface: 168.89	Volume: 257
Hydrophobic surface: 397.059	Hydrophilic surface: 90.821

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.