MMsINC Database Search


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MMsINC code: MMs00343893

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S₂

SMILES:

s1cccc1CNCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C18H23N3O3S2/c22-18(14-19-13-16-5-4-12-25-16)20-15-6-8-17(9-7-15)26(23,24)21-10-2-1-3-11-21/h4-9,12,19H,1-3,10-11,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2691 kcal/mol

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -3.59619	SlogP: 2.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0325478	Sterimol/B1: 3.19995	Sterimol/B2: 3.366	Sterimol/B3: 4.47114
Sterimol/B4: 5.98436	Sterimol/L: 20.8609

Surface and Volume Properties
Accessible surface: 665.779	Positive charged surface: 403.355	Negative charged surface: 262.424	Volume: 357.5
Hydrophobic surface: 544.081	Hydrophilic surface: 121.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.