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MMsINC code: MMs00482396

Type: Neutral
Formula: C₇H₁₄N₂O₃S

SMILES:

S(CCC(N)C(=O)NCC(O)=O)C

InChI:

InChI=1/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6606 kcal/mol

Physical Properties
Molecular Weight: 206.266 g/mol	logS: -0.64396	SlogP: -0.7324	Reactive groups: 0

Topological Properties
Globularity: 0.0471684	Sterimol/B1: 2.48185	Sterimol/B2: 3.0212	Sterimol/B3: 3.03424
Sterimol/B4: 5.58365	Sterimol/L: 14.4574

Surface and Volume Properties
Accessible surface: 432.287	Positive charged surface: 279.83	Negative charged surface: 152.457	Volume: 188.875
Hydrophobic surface: 190.117	Hydrophilic surface: 242.17

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00482397
BACHEM-ZINC01593212