MMsINC Database Search


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MMsINC code: MMs01376958

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCCCCC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2O3S/c1-11-6-8-12(9-7-11)19(17,18)15-10-4-2-3-5-13(14)16/h6-9,15H,2-5,10H2,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.57387 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.46257	SlogP: 1.31902	Reactive groups: 0

Topological Properties
Globularity: 0.0518704	Sterimol/B1: 2.37363	Sterimol/B2: 2.98649	Sterimol/B3: 4.2301
Sterimol/B4: 7.71245	Sterimol/L: 17.4186

Surface and Volume Properties
Accessible surface: 549.163	Positive charged surface: 347.735	Negative charged surface: 201.428	Volume: 269.125
Hydrophobic surface: 356.303	Hydrophilic surface: 192.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.