MMsINC Database Search


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MMsINC code: MMs03305280

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)=154.468 kcal/mol

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

Topological Properties
Globularity: 0.0936755	Sterimol/B1: 3.57429	Sterimol/B2: 3.72093	Sterimol/B3: 6.87695
Sterimol/B4: 7.12874	Sterimol/L: 15.1058

Surface and Volume Properties
Accessible surface: 610.652	Positive charged surface: 313.992	Negative charged surface: 296.659	Volume: 355.875
Hydrophobic surface: 515.248	Hydrophilic surface: 95.404

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.