MMsINC Database Search


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MMsINC code: MMs00230532

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCC(=O)Nc2cc(O)ccc2)C1=S

InChI:

InChI=1/C20H18N2O3S2/c1-13-5-7-14(8-6-13)11-17-19(25)22(20(26)27-17)10-9-18(24)21-15-3-2-4-16(23)12-15/h2-8,11-12,23H,9-10H2,1H3,(H,21,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1678 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -6.22827	SlogP: 3.93062	Reactive groups: 0

Topological Properties
Globularity: 0.0301409	Sterimol/B1: 3.15301	Sterimol/B2: 3.72847	Sterimol/B3: 4.55383
Sterimol/B4: 5.05796	Sterimol/L: 21.8039

Surface and Volume Properties
Accessible surface: 664.505	Positive charged surface: 344.772	Negative charged surface: 319.733	Volume: 361.25
Hydrophobic surface: 443.26	Hydrophilic surface: 221.245

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.