MMsINC Database Search


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MMsINC code: MMs03208327

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

S1CC(N(C1)C(=O)C1NC(=O)CC1)C(=O)[O-]

InChI:

InChI=1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2529 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -1.16473	SlogP: -2.0836	Reactive groups: 0

Topological Properties
Globularity: 0.110154	Sterimol/B1: 2.59988	Sterimol/B2: 3.25753	Sterimol/B3: 3.93119
Sterimol/B4: 4.50273	Sterimol/L: 12.5757

Surface and Volume Properties
Accessible surface: 414.932	Positive charged surface: 223.293	Negative charged surface: 191.639	Volume: 201.625
Hydrophobic surface: 174.864	Hydrophilic surface: 240.068

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

MMs03208326
PUBCHEM-ZINC05133409