MMsINC Database Search


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MMsINC code: MMs00872336

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1c2c(ncnc2OCCCC)c2cc3c(nc12)CC(OC3)(C)C

InChI:

InChI=1/C18H21N3O2S/c1-4-5-6-22-16-15-14(19-10-20-16)12-7-11-9-23-18(2,3)8-13(11)21-17(12)24-15/h7,10H,4-6,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9139 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.62326	SlogP: 4.53607	Reactive groups: 0

Topological Properties
Globularity: 0.0203432	Sterimol/B1: 2.30337	Sterimol/B2: 3.06862	Sterimol/B3: 3.37859
Sterimol/B4: 6.9977	Sterimol/L: 20.352

Surface and Volume Properties
Accessible surface: 607.672	Positive charged surface: 428.105	Negative charged surface: 173.879	Volume: 325.125
Hydrophobic surface: 434.396	Hydrophilic surface: 173.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.