MMsINC Database Search


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MMsINC code: MMs02458614

Type: Neutral
Formula: C₄H₉NO₂S

SMILES:

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

InChI:

InChI=1/C4H9NO2S/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1584 kcal/mol

Physical Properties
Molecular Weight: 135.187 g/mol	logS: -0.59341	SlogP: -0.2834	Reactive groups: 1

Topological Properties
Globularity: 0.366198	Sterimol/B1: 2.02425	Sterimol/B2: 2.55316	Sterimol/B3: 4.25201
Sterimol/B4: 4.57321	Sterimol/L: 8.82047

Surface and Volume Properties
Accessible surface: 294.499	Positive charged surface: 173.089	Negative charged surface: 121.41	Volume: 120.375
Hydrophobic surface: 94.9415	Hydrophilic surface: 199.5575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.