MMsINC Database Search


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MMsINC code: MMs02458307

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S₂

SMILES:

S\1c2c(N(C)/C/1=C\1/C=CC=C/C/1=N\S(=O)(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H18N2O2S2/c1-15-11-13-16(14-12-15)27(24,25)22-18-8-4-3-7-17(18)21-23(2)19-9-5-6-10-20(19)26-21/h3-14H,1-2H3/b21-17-,22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.4 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -6.63121	SlogP: 4.70442	Reactive groups: 0

Topological Properties
Globularity: 0.0491321	Sterimol/B1: 3.60129	Sterimol/B2: 3.65687	Sterimol/B3: 5.28264
Sterimol/B4: 8.85888	Sterimol/L: 15.4064

Surface and Volume Properties
Accessible surface: 626.265	Positive charged surface: 342.933	Negative charged surface: 283.332	Volume: 354.75
Hydrophobic surface: 539.887	Hydrophilic surface: 86.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.