MMsINC Database Search


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MMsINC code: MMs02088523

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

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

InChI:

InChI=1/C18H18N2O3S3/c1-20-15-9-8-13(24-2)12-16(15)25-18(20)19-17(21)10-11-26(22,23)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1862 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -5.4319	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.0247067	Sterimol/B1: 1.969	Sterimol/B2: 3.61831	Sterimol/B3: 3.61968
Sterimol/B4: 7.7197	Sterimol/L: 21.1241

Surface and Volume Properties
Accessible surface: 656.988	Positive charged surface: 350.218	Negative charged surface: 306.77	Volume: 357.125
Hydrophobic surface: 485.112	Hydrophilic surface: 171.876

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.