MMsINC Database Search


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MMsINC code: MMs03462658

Type: Neutral
Formula: C₇H₁₅N₂O₂S-

SMILES:

S(C(C([NH-])C(O)=O)(C)C)CCN

InChI:

InChI=1/C7H15N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/q-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2914 kcal/mol

Physical Properties
Molecular Weight: 191.275 g/mol	logS: -0.63979	SlogP: 0.193	Reactive groups: 0

Topological Properties
Globularity: 0.112018	Sterimol/B1: 2.05617	Sterimol/B2: 3.35921	Sterimol/B3: 4.12297
Sterimol/B4: 4.67444	Sterimol/L: 12.495

Surface and Volume Properties
Accessible surface: 385.31	Positive charged surface: 251.384	Negative charged surface: 133.926	Volume: 182
Hydrophobic surface: 144.477	Hydrophilic surface: 240.833

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.