MMsINC Database Search


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MMsINC code: MMs03033721

Type: Neutral
Formula: C₇H₁₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3559 kcal/mol

Physical Properties
Molecular Weight: 206.266 g/mol	logS: -0.44955	SlogP: -0.7324	Reactive groups: 0

Topological Properties
Globularity: 0.0351318	Sterimol/B1: 2.61208	Sterimol/B2: 2.99934	Sterimol/B3: 3.17456
Sterimol/B4: 4.10204	Sterimol/L: 14.9083

Surface and Volume Properties
Accessible surface: 435.076	Positive charged surface: 292.887	Negative charged surface: 142.189	Volume: 189
Hydrophobic surface: 203.746	Hydrophilic surface: 231.33

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.