MMsINC Database Search


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MMsINC code: MMs03701856

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C20H18N2O3S2/c1-3-13-22-17-11-10-16(27(2,24)25)14-18(17)26-20(22)21-19(23)12-9-15-7-5-4-6-8-15/h3-12,14H,1,13H2,2H3/b12-9+,21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.63 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -5.50419	SlogP: 3.7842	Reactive groups: 0

Topological Properties
Globularity: 0.0827476	Sterimol/B1: 3.51835	Sterimol/B2: 4.70432	Sterimol/B3: 5.33157
Sterimol/B4: 6.16779	Sterimol/L: 18.7996

Surface and Volume Properties
Accessible surface: 636.287	Positive charged surface: 297.487	Negative charged surface: 338.8	Volume: 358.125
Hydrophobic surface: 437.319	Hydrophilic surface: 198.968

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.