MMsINC Database Search


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MMsINC code: MMs03403597

Type: Neutral
Formula: C₇H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C7H11NO2S/c1-2-4-11-5-3-6(8)7(9)10/h1,6H,3-5,8H2,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9749 kcal/mol

Physical Properties
Molecular Weight: 173.236 g/mol	logS: -1.39004	SlogP: 0.154808	Reactive groups: 0

Topological Properties
Globularity: 0.0571202	Sterimol/B1: 2.3633	Sterimol/B2: 2.5911	Sterimol/B3: 3.38293
Sterimol/B4: 4.41224	Sterimol/L: 13.7662

Surface and Volume Properties
Accessible surface: 396.844	Positive charged surface: 213.692	Negative charged surface: 183.152	Volume: 168
Hydrophobic surface: 190.002	Hydrophilic surface: 206.842

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.