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MMsINC code: MMs02416029

Type: Neutral
Formula: C₁₀H₁₇NO₃S₂

SMILES:

S1SCCC1CCCCC(=O)NCC(O)=O

InChI:

InChI=1/C10H17NO3S2/c12-9(11-7-10(13)14)4-2-1-3-8-5-6-15-16-8/h8H,1-7H2,(H,11,12)(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6551 kcal/mol

Physical Properties
Molecular Weight: 263.382 g/mol	logS: -2.69247	SlogP: 1.9013	Reactive groups: 1

Topological Properties
Globularity: 0.024196	Sterimol/B1: 2.49837	Sterimol/B2: 2.69523	Sterimol/B3: 3.5805
Sterimol/B4: 4.46527	Sterimol/L: 17.9639

Surface and Volume Properties
Accessible surface: 502.605	Positive charged surface: 321.318	Negative charged surface: 181.286	Volume: 239.625
Hydrophobic surface: 259.199	Hydrophilic surface: 243.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02416030
NCID-ZINC04917349