MMsINC Database Search


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MMsINC code: MMs02327353

Type: Neutral
Formula: C₁₀H₁₅NO₃S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)CCO

InChI:

InChI=1/C10H15NO3S/c1-7-10(14)9(5-13)8(4-11-7)6-15-3-2-12/h4,12-14H,2-3,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8031 kcal/mol

Physical Properties
Molecular Weight: 229.3 g/mol	logS: -0.84816	SlogP: 1.20352	Reactive groups: 0

Topological Properties
Globularity: 0.066553	Sterimol/B1: 2.31328	Sterimol/B2: 3.37771	Sterimol/B3: 3.80906
Sterimol/B4: 5.25425	Sterimol/L: 14.7337

Surface and Volume Properties
Accessible surface: 447.091	Positive charged surface: 326.852	Negative charged surface: 120.239	Volume: 215.75
Hydrophobic surface: 241.635	Hydrophilic surface: 205.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 0

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.