MMsINC Database Search


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MMsINC code: MMs02372755

Type: Neutral
Formula: C₁₈H₁₇NO₂S₂

SMILES:

S1c2cc(ccc2Oc2c1cccc2)CC(=S)N1CCOCC1

InChI:

InChI=1/C18H17NO2S2/c22-18(19-7-9-20-10-8-19)12-13-5-6-15-17(11-13)23-16-4-2-1-3-14(16)21-15/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.454 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -6.04837	SlogP: 4.14557	Reactive groups: 0

Topological Properties
Globularity: 0.0611169	Sterimol/B1: 3.18416	Sterimol/B2: 3.73381	Sterimol/B3: 4.49546
Sterimol/B4: 5.07966	Sterimol/L: 17.1148

Surface and Volume Properties
Accessible surface: 563.927	Positive charged surface: 354.919	Negative charged surface: 209.008	Volume: 314.625
Hydrophobic surface: 469.03	Hydrophilic surface: 94.897

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