MMsINC Database Search


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MMsINC code: MMs02257089

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S₂

SMILES:

S(C(SCC(N)C(O)=O)Cc1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C14H20N2O4S2/c15-10(13(17)18)7-21-12(22-8-11(16)14(19)20)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,15-16H2,(H,17,18)(H,19,20)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8575 kcal/mol

Physical Properties
Molecular Weight: 344.456 g/mol	logS: -2.6588	SlogP: 0.84537	Reactive groups: 0

Topological Properties
Globularity: 0.153007	Sterimol/B1: 3.43526	Sterimol/B2: 4.4453	Sterimol/B3: 5.22672
Sterimol/B4: 8.02423	Sterimol/L: 14.2543

Surface and Volume Properties
Accessible surface: 580.016	Positive charged surface: 341.812	Negative charged surface: 238.204	Volume: 308.75
Hydrophobic surface: 277.296	Hydrophilic surface: 302.72

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.