MMsINC Database Search


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MMsINC code: MMs02043055

Type: Neutral
Formula: C₁₈H₁₅NO₂S₂

SMILES:

S1C=2C3c4c5c(ccc4OCC3(CSC=2NC1=O)C)cccc5

InChI:

InChI=1/C18H15NO2S2/c1-18-8-21-12-7-6-10-4-2-3-5-11(10)13(12)14(18)15-16(22-9-18)19-17(20)23-15/h2-7,14H,8-9H2,1H3,(H,19,20)/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7409 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -6.25681	SlogP: 4.6944	Reactive groups: 0

Topological Properties
Globularity: 0.233515	Sterimol/B1: 2.37018	Sterimol/B2: 2.51929	Sterimol/B3: 5.11981
Sterimol/B4: 8.6393	Sterimol/L: 12.6437

Surface and Volume Properties
Accessible surface: 494.877	Positive charged surface: 269.836	Negative charged surface: 218.175	Volume: 297
Hydrophobic surface: 320.049	Hydrophilic surface: 174.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.