MMsINC Database Search


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MMsINC code: MMs01830225

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S1\C(=C/c2ccc(OCCCC)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C19H24N2O2S/c1-2-3-13-23-16-9-7-15(8-10-16)14-17-18(22)20-19(24-17)21-11-5-4-6-12-21/h7-10,14H,2-6,11-13H2,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5939 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.92817	SlogP: 4.3217	Reactive groups: 0

Topological Properties
Globularity: 0.0238637	Sterimol/B1: 2.50549	Sterimol/B2: 3.06759	Sterimol/B3: 3.39317
Sterimol/B4: 8.53455	Sterimol/L: 18.9187

Surface and Volume Properties
Accessible surface: 637.359	Positive charged surface: 441.352	Negative charged surface: 196.008	Volume: 340.5
Hydrophobic surface: 503.516	Hydrophilic surface: 133.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.