MMsINC Database Search


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MMsINC code: MMs02088533

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

S\1c2cc(SC)ccc2N(CC)/C/1=N/C(=O)CS(=O)(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O3S3/c1-3-20-15-10-9-13(24-2)11-16(15)25-18(20)19-17(21)12-26(22,23)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8123 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -5.87719	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.031237	Sterimol/B1: 2.53956	Sterimol/B2: 3.04869	Sterimol/B3: 4.2711
Sterimol/B4: 7.49011	Sterimol/L: 21.3511

Surface and Volume Properties
Accessible surface: 650.616	Positive charged surface: 337.896	Negative charged surface: 312.72	Volume: 352
Hydrophobic surface: 457.007	Hydrophilic surface: 193.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.