MMsINC Database Search


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MMsINC code: MMs00925975

Type: Ionized
Formula: C₁₃H₂₂NO₃S-

SMILES:

S(CCC(NC(=O)C1CCC(CC1)C)C(=O)[O-])C

InChI:

InChI=1/C13H23NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2487 kcal/mol

Physical Properties
Molecular Weight: 272.389 g/mol	logS: -3.58279	SlogP: 0.8005	Reactive groups: 0

Topological Properties
Globularity: 0.159704	Sterimol/B1: 3.38878	Sterimol/B2: 4.04225	Sterimol/B3: 4.78596
Sterimol/B4: 6.59469	Sterimol/L: 12.6942

Surface and Volume Properties
Accessible surface: 490.677	Positive charged surface: 306.606	Negative charged surface: 184.071	Volume: 267
Hydrophobic surface: 325.15	Hydrophilic surface: 165.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00925974
CHEMDIV-ZINC04100539