MMsINC Database Search


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MMsINC code: MMs02230160

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4527 kcal/mol

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

Topological Properties
Globularity: 0.0451423	Sterimol/B1: 2.40226	Sterimol/B2: 3.02574	Sterimol/B3: 3.10167
Sterimol/B4: 5.61939	Sterimol/L: 14.4476

Surface and Volume Properties
Accessible surface: 426.841	Positive charged surface: 269.468	Negative charged surface: 157.374	Volume: 187.5
Hydrophobic surface: 186.686	Hydrophilic surface: 240.155

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: no related molecules available.