MMsINC Database Search


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MMsINC code: MMs00477661

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

S(C(=S)N(CC)CC)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C14H15NO3S2/c1-3-15(4-2)14(19)20-12-11(16)9-7-5-6-8-10(9)18-13(12)17/h5-8,16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3071 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -5.75137	SlogP: 3.1921	Reactive groups: 0

Topological Properties
Globularity: 0.108646	Sterimol/B1: 2.14047	Sterimol/B2: 3.49016	Sterimol/B3: 4.42697
Sterimol/B4: 6.52402	Sterimol/L: 14.36

Surface and Volume Properties
Accessible surface: 507.207	Positive charged surface: 289.649	Negative charged surface: 217.558	Volume: 275.875
Hydrophobic surface: 330.492	Hydrophilic surface: 176.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.