MMsINC Database Search


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MMsINC code: MMs02409066

Type: Neutral
Formula: C₇H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C7H15NO3S/c1-5(2)12(11)4-3-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3987 kcal/mol

Physical Properties
Molecular Weight: 193.267 g/mol	logS: -0.39458	SlogP: -0.0545	Reactive groups: 0

Topological Properties
Globularity: 0.0587995	Sterimol/B1: 2.35216	Sterimol/B2: 2.84046	Sterimol/B3: 2.91021
Sterimol/B4: 5.37264	Sterimol/L: 12.8838

Surface and Volume Properties
Accessible surface: 397.226	Positive charged surface: 269.413	Negative charged surface: 127.813	Volume: 180.375
Hydrophobic surface: 185.793	Hydrophilic surface: 211.433

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.