MMsINC Database Search


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MMsINC code: MMs02582763

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S\C(=N/N=C/c1cc(OCC)c(OCc2ccc(cc2)C)cc1)\N

InChI:

InChI=1/C18H21N3O2S/c1-3-22-17-10-15(11-20-21-18(19)24)8-9-16(17)23-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H3,19,21,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8218 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.68522	SlogP: 3.81752	Reactive groups: 0

Topological Properties
Globularity: 0.0298677	Sterimol/B1: 2.44687	Sterimol/B2: 3.61804	Sterimol/B3: 3.61953
Sterimol/B4: 10.2422	Sterimol/L: 19.9586

Surface and Volume Properties
Accessible surface: 660.811	Positive charged surface: 421.114	Negative charged surface: 239.697	Volume: 337.875
Hydrophobic surface: 462.688	Hydrophilic surface: 198.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.