MMsINC Database Search


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MMsINC code: MMs03016989

Type: Neutral
Formula: C₅H₉NO₃S

SMILES:

SC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C5H9NO3S/c6-3(5(8)9)1-2-4(7)10/h3H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0154 kcal/mol

Physical Properties
Molecular Weight: 163.197 g/mol	logS: -0.7372	SlogP: -0.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0973411	Sterimol/B1: 2.63204	Sterimol/B2: 2.99339	Sterimol/B3: 3.1379
Sterimol/B4: 4.0622	Sterimol/L: 11.1334

Surface and Volume Properties
Accessible surface: 341.18	Positive charged surface: 193.062	Negative charged surface: 148.118	Volume: 139.5
Hydrophobic surface: 101.757	Hydrophilic surface: 239.423

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.