MMsINC Database Search


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MMsINC code: MMs03210506

Type: Neutral
Formula: C₈H₁₇NO₂S

SMILES:

SCCC(NC(CC)C)C(O)=O

InChI:

InChI=1/C8H17NO2S/c1-3-6(2)9-7(4-5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5865 kcal/mol

Physical Properties
Molecular Weight: 191.295 g/mol	logS: -1.39974	SlogP: 1.1476	Reactive groups: 1

Topological Properties
Globularity: 0.107249	Sterimol/B1: 2.33549	Sterimol/B2: 2.59995	Sterimol/B3: 3.00448
Sterimol/B4: 7.77392	Sterimol/L: 10.9374

Surface and Volume Properties
Accessible surface: 399.366	Positive charged surface: 260.742	Negative charged surface: 138.624	Volume: 191.25
Hydrophobic surface: 223.004	Hydrophilic surface: 176.362

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.