MMsINC Database Search


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MMsINC code: MMs03080759

Type: Neutral
Formula: C₉H₁₄N₂O₄S

SMILES:

S(N=O)CC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C9H14N2O4S/c1-6(5-16-10-15)8(12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.435 kcal/mol

Physical Properties
Molecular Weight: 246.287 g/mol	logS: -1.82025	SlogP: 1.1127	Reactive groups: 0

Topological Properties
Globularity: 0.124422	Sterimol/B1: 2.13526	Sterimol/B2: 3.73273	Sterimol/B3: 4.3386
Sterimol/B4: 4.84961	Sterimol/L: 12.8673

Surface and Volume Properties
Accessible surface: 425.757	Positive charged surface: 234.264	Negative charged surface: 191.493	Volume: 210.25
Hydrophobic surface: 306.654	Hydrophilic surface: 119.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03080760
PUBCHEM-ZINC03871854