MMsINC Database Search


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MMsINC code: MMs03858266

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.687 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -1.38128	SlogP: 0.4582	Reactive groups: 1

Topological Properties
Globularity: 0.0453263	Sterimol/B1: 2.8856	Sterimol/B2: 2.96992	Sterimol/B3: 3.38006
Sterimol/B4: 3.81921	Sterimol/L: 13.5553

Surface and Volume Properties
Accessible surface: 400.658	Positive charged surface: 258.908	Negative charged surface: 141.751	Volume: 174.25
Hydrophobic surface: 174.796	Hydrophilic surface: 225.862

Pharmacophoric Properties
Hydrogen bond donors: 3	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.