MMsINC Database Search


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MMsINC code: MMs03874598

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S₂

SMILES:

S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(CC(=O)Nc2ccc(O)cc2)C1=S

InChI:

InChI=1/C21H18N2O3S2/c1-14(11-15-5-3-2-4-6-15)12-18-20(26)23(21(27)28-18)13-19(25)22-16-7-9-17(24)10-8-16/h2-12,24H,13H2,1H3,(H,22,25)/b14-11-,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.836 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -7.0221	SlogP: 4.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0581726	Sterimol/B1: 2.25532	Sterimol/B2: 3.86852	Sterimol/B3: 4.75081
Sterimol/B4: 8.68696	Sterimol/L: 19.9199

Surface and Volume Properties
Accessible surface: 665.531	Positive charged surface: 338.408	Negative charged surface: 327.123	Volume: 369.125
Hydrophobic surface: 455.079	Hydrophilic surface: 210.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.