MMsINC Database Search


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MMsINC code: MMs01346622

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7898 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.48877	SlogP: 1.4668	Reactive groups: 0

Topological Properties
Globularity: 0.0386391	Sterimol/B1: 2.79339	Sterimol/B2: 3.43003	Sterimol/B3: 4.00192
Sterimol/B4: 5.71741	Sterimol/L: 17.7032

Surface and Volume Properties
Accessible surface: 539.732	Positive charged surface: 372.807	Negative charged surface: 166.924	Volume: 270.375
Hydrophobic surface: 414.547	Hydrophilic surface: 125.185

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.