MMsINC Database Search


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MMsINC code: MMs03380749

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.424 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.16173	SlogP: 0.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0764902	Sterimol/B1: 2.43403	Sterimol/B2: 2.64043	Sterimol/B3: 3.32226
Sterimol/B4: 7.54929	Sterimol/L: 12.8807

Surface and Volume Properties
Accessible surface: 433.929	Positive charged surface: 273.617	Negative charged surface: 160.313	Volume: 195.75
Hydrophobic surface: 249.168	Hydrophilic surface: 184.761

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

MMs03380750
PUBCHEM-ZINC05768212