MMsINC Database Search


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MMsINC code: MMs02409067

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8443 kcal/mol

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

Topological Properties
Globularity: 0.0999954	Sterimol/B1: 1.969	Sterimol/B2: 3.3186	Sterimol/B3: 4.12815
Sterimol/B4: 4.55249	Sterimol/L: 12.7226

Surface and Volume Properties
Accessible surface: 395.739	Positive charged surface: 264.034	Negative charged surface: 131.705	Volume: 180.375
Hydrophobic surface: 185.569	Hydrophilic surface: 210.17

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.