MMsINC Database Search


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MMsINC code: MMs02088534

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

S\1c2cc(SC)ccc2N(CC)/C/1=N/C(=O)c1ccccc1S(=O)(=O)C

InChI:

InChI=1/C18H18N2O3S3/c1-4-20-14-10-9-12(24-2)11-15(14)25-18(20)19-17(21)13-7-5-6-8-16(13)26(3,22)23/h5-11H,4H2,1-3H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.104 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -5.85075	SlogP: 3.9404	Reactive groups: 0

Topological Properties
Globularity: 0.0306131	Sterimol/B1: 2.34658	Sterimol/B2: 2.57292	Sterimol/B3: 4.40708
Sterimol/B4: 8.19944	Sterimol/L: 18.6669

Surface and Volume Properties
Accessible surface: 623.727	Positive charged surface: 319.092	Negative charged surface: 304.635	Volume: 353
Hydrophobic surface: 445.776	Hydrophilic surface: 177.951

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.