MMsINC Database Search


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MMsINC code: MMs00456581

Type: Neutral
Formula: C₉H₁₂N₂O₄S

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)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3015 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -0.90428	SlogP: -0.7489	Reactive groups: 0

Topological Properties
Globularity: 0.138423	Sterimol/B1: 2.15722	Sterimol/B2: 4.36773	Sterimol/B3: 4.3772
Sterimol/B4: 4.39946	Sterimol/L: 12.1012

Surface and Volume Properties
Accessible surface: 410.114	Positive charged surface: 249.592	Negative charged surface: 160.523	Volume: 203.25
Hydrophobic surface: 173.784	Hydrophilic surface: 236.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00456582
AURORAFEINCHEMIE-ZINC03781245