MMsINC Database Search


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MMsINC code: MMs00444615

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)NCCC

InChI:

InChI=1/C14H22N2O3S2/c1-3-6-15-14(17)13-8-12(10-20-13)21(18,19)16-7-4-5-11(2)9-16/h8,10-11H,3-7,9H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6571 kcal/mol

Physical Properties
Molecular Weight: 330.473 g/mol	logS: -2.73614	SlogP: 2.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0834697	Sterimol/B1: 3.72838	Sterimol/B2: 4.22135	Sterimol/B3: 4.88889
Sterimol/B4: 5.93569	Sterimol/L: 16.1363

Surface and Volume Properties
Accessible surface: 560.432	Positive charged surface: 350.982	Negative charged surface: 209.45	Volume: 301.25
Hydrophobic surface: 412.41	Hydrophilic surface: 148.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.