MMsINC Database Search


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MMsINC code: MMs03076989

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

SCCC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C8H13NO3S/c10-7(3-5-13)9-4-1-2-6(9)8(11)12/h6,13H,1-5H2,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8552 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.07572	SlogP: 0.3819	Reactive groups: 1

Topological Properties
Globularity: 0.0798998	Sterimol/B1: 2.18174	Sterimol/B2: 2.94757	Sterimol/B3: 3.15063
Sterimol/B4: 6.50853	Sterimol/L: 12.152

Surface and Volume Properties
Accessible surface: 399.589	Positive charged surface: 264.732	Negative charged surface: 134.857	Volume: 183.875
Hydrophobic surface: 237.393	Hydrophilic surface: 162.196

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

MMs03076990
PUBCHEM-ZINC03814167