MMsINC Database Search


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MMsINC code: MMs00110801

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1c2ncnc(NCCc3cc(OC)c(OC)cc3)c2cc1CC

InChI:

InChI=1/C18H21N3O2S/c1-4-13-10-14-17(20-11-21-18(14)24-13)19-8-7-12-5-6-15(22-2)16(9-12)23-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8477 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.10568	SlogP: 3.92544	Reactive groups: 0

Topological Properties
Globularity: 0.0943808	Sterimol/B1: 2.46894	Sterimol/B2: 2.59405	Sterimol/B3: 6.68405
Sterimol/B4: 7.03266	Sterimol/L: 18.7872

Surface and Volume Properties
Accessible surface: 632.679	Positive charged surface: 463.482	Negative charged surface: 163.747	Volume: 331.875
Hydrophobic surface: 502.317	Hydrophilic surface: 130.362

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.