MMsINC Database Search


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MMsINC code: MMs02068163

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C13H20N2O3S/c1-11(2)10-15-19(17,18)9-8-14-13(16)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0405 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.07022	SlogP: 0.9918	Reactive groups: 0

Topological Properties
Globularity: 0.039788	Sterimol/B1: 2.23555	Sterimol/B2: 3.58428	Sterimol/B3: 4.91196
Sterimol/B4: 5.79192	Sterimol/L: 17.1797

Surface and Volume Properties
Accessible surface: 547.394	Positive charged surface: 322.239	Negative charged surface: 225.155	Volume: 269
Hydrophobic surface: 382.773	Hydrophilic surface: 164.621

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.