MMsINC Database Search


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MMsINC code: MMs00124061

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S=C(NCc1ccc(OCC)cc1)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O2S/c1-3-22-17-10-6-15(7-11-17)13-20-18(23)19-12-14-4-8-16(21-2)9-5-14/h4-11H,3,12-13H2,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2951 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.78474	SlogP: 3.791	Reactive groups: 1

Topological Properties
Globularity: 0.0515103	Sterimol/B1: 2.48506	Sterimol/B2: 3.92645	Sterimol/B3: 4.35638
Sterimol/B4: 8.37668	Sterimol/L: 20.1736

Surface and Volume Properties
Accessible surface: 638.11	Positive charged surface: 421.195	Negative charged surface: 216.915	Volume: 330
Hydrophobic surface: 495.675	Hydrophilic surface: 142.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.