MMsINC Database Search


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MMsINC code: MMs01852034

Type: Neutral
Formula: C₁₃H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)NC1CCCCC1C)C(O)=O)C

InChI:

InChI=1/C13H24N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.4939 kcal/mol

Physical Properties
Molecular Weight: 288.412 g/mol	logS: -2.46673	SlogP: 2.0706	Reactive groups: 1

Topological Properties
Globularity: 0.0469689	Sterimol/B1: 2.38555	Sterimol/B2: 2.8952	Sterimol/B3: 3.09257
Sterimol/B4: 8.56402	Sterimol/L: 15.4732

Surface and Volume Properties
Accessible surface: 552.48	Positive charged surface: 374.555	Negative charged surface: 177.925	Volume: 281.875
Hydrophobic surface: 364.279	Hydrophilic surface: 188.201

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01852035
IBS-ZINC02401457