MMsINC Database Search


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MMsINC code: MMs01206108

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(OC)cc1)CC

InChI:

InChI=1/C21H24N4O3S/c1-3-29(26,27)25-14-12-24(13-15-25)21-18-6-4-5-7-19(18)22-20(23-21)16-8-10-17(28-2)11-9-16/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.413 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -5.46922	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.0575278	Sterimol/B1: 2.34451	Sterimol/B2: 3.57313	Sterimol/B3: 3.59137
Sterimol/B4: 12.4552	Sterimol/L: 15.1551

Surface and Volume Properties
Accessible surface: 678.805	Positive charged surface: 438.828	Negative charged surface: 229.191	Volume: 383.625
Hydrophobic surface: 554.755	Hydrophilic surface: 124.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.