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MMsINC code: MMs01863380

Type: Ionized
Formula: C₁₂H₂₁N₂O₃S-

SMILES:

S(CCC(NC(=O)N1CCC(CC1)C)C(=O)[O-])C

InChI:

InChI=1/C12H22N2O3S/c1-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2125 kcal/mol

Physical Properties
Molecular Weight: 273.377 g/mol	logS: -2.21765	SlogP: 0.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0748537	Sterimol/B1: 3.01263	Sterimol/B2: 3.70294	Sterimol/B3: 4.36481
Sterimol/B4: 5.83597	Sterimol/L: 14.7315

Surface and Volume Properties
Accessible surface: 523.028	Positive charged surface: 342.086	Negative charged surface: 180.942	Volume: 264.5
Hydrophobic surface: 355.277	Hydrophilic surface: 167.751

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

search links for this molecule:

Parent related molecule:

MMs01863379
IBS-ZINC02435578