MMsINC Database Search


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MMsINC code: MMs02267506

Type: Neutral
Formula: C₆H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0736 kcal/mol

Physical Properties
Molecular Weight: 179.24 g/mol	logS: -0.26885	SlogP: -0.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0470801	Sterimol/B1: 2.62419	Sterimol/B2: 3.20323	Sterimol/B3: 3.29139
Sterimol/B4: 3.82147	Sterimol/L: 13.5591

Surface and Volume Properties
Accessible surface: 390.53	Positive charged surface: 279.456	Negative charged surface: 111.074	Volume: 166.625
Hydrophobic surface: 164.154	Hydrophilic surface: 226.376

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.