MMsINC Database Search


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MMsINC code: MMs01028655

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1N(CCCC(=O)NCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C14H18N2O2S/c1-2-9-15-13(17)8-5-10-16-14(18)11-6-3-4-7-12(11)19-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7159 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.49242	SlogP: 2.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0425337	Sterimol/B1: 2.38507	Sterimol/B2: 3.64125	Sterimol/B3: 4.07844
Sterimol/B4: 5.02811	Sterimol/L: 18.9252

Surface and Volume Properties
Accessible surface: 537.901	Positive charged surface: 345.282	Negative charged surface: 192.619	Volume: 269.75
Hydrophobic surface: 431.344	Hydrophilic surface: 106.557

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.