MMsINC Database Search


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MMsINC code: MMs03208980

Type: Neutral
Formula: C₆H₉NO₃S

SMILES:

SC1CCN(CC(O)=O)C1=O

InChI:

InChI=1/C6H9NO3S/c8-5(9)3-7-2-1-4(11)6(7)10/h4,11H,1-3H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.947 kcal/mol

Physical Properties
Molecular Weight: 175.208 g/mol	logS: -0.99203	SlogP: -0.3983	Reactive groups: 1

Topological Properties
Globularity: 0.180379	Sterimol/B1: 2.7847	Sterimol/B2: 3.13454	Sterimol/B3: 3.4329
Sterimol/B4: 5.11165	Sterimol/L: 10.0732

Surface and Volume Properties
Accessible surface: 343.973	Positive charged surface: 215.296	Negative charged surface: 128.677	Volume: 150.5
Hydrophobic surface: 161.403	Hydrophilic surface: 182.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03208981
PUBCHEM-ZINC05134063