MMsINC Database Search


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MMsINC code: MMs02322463

Type: Neutral
Formula: C₉H₁₇NO₂S

SMILES:

S1C(CC)(C)C(NC1(C)C)C(O)=O

InChI:

InChI=1/C9H17NO2S/c1-5-9(4)6(7(11)12)10-8(2,3)13-9/h6,10H,5H2,1-4H3,(H,11,12)/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6013 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -2.06061	SlogP: 1.6808	Reactive groups: 0

Topological Properties
Globularity: 0.232996	Sterimol/B1: 2.4024	Sterimol/B2: 3.13955	Sterimol/B3: 3.82368
Sterimol/B4: 6.50161	Sterimol/L: 10.6238

Surface and Volume Properties
Accessible surface: 378.746	Positive charged surface: 250.09	Negative charged surface: 128.656	Volume: 195.625
Hydrophobic surface: 200.585	Hydrophilic surface: 178.161

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

MMs02322464
NCID-ZINC01690115