MMsINC Database Search


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MMsINC code: MMs02428313

Type: Neutral
Formula: C₇H₁₃NO₂S

SMILES:

S1CC(NC1(C)C)C(OC)=O

InChI:

InChI=1/C7H13NO2S/c1-7(2)8-5(4-11-7)6(9)10-3/h5,8H,4H2,1-3H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.502 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -1.61675	SlogP: 0.6005	Reactive groups: 0

Topological Properties
Globularity: 0.139326	Sterimol/B1: 2.33934	Sterimol/B2: 2.47517	Sterimol/B3: 4.53349
Sterimol/B4: 4.70922	Sterimol/L: 11.7782

Surface and Volume Properties
Accessible surface: 373.338	Positive charged surface: 262.637	Negative charged surface: 110.701	Volume: 168.25
Hydrophobic surface: 244.908	Hydrophilic surface: 128.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.