MMsINC Database Search


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MMsINC code: MMs00852898

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C17H24N2O3S/c1-2-17(20)19-11-10-13-12-15(8-9-16(13)19)23(21,22)18-14-6-4-3-5-7-14/h8-9,12,14,18H,2-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4719 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.1831	SlogP: 2.59667	Reactive groups: 0

Topological Properties
Globularity: 0.104128	Sterimol/B1: 2.7565	Sterimol/B2: 4.06297	Sterimol/B3: 5.67385
Sterimol/B4: 5.93336	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 575.017	Positive charged surface: 392.648	Negative charged surface: 182.368	Volume: 318.625
Hydrophobic surface: 453.623	Hydrophilic surface: 121.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.