MMsINC Database Search


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MMsINC code: MMs02589609

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

S1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C20H17N3O2S2/c1-14(10-15-6-3-2-4-7-15)11-17-19(25)23(20(26)27-17)13-18(24)22-16-8-5-9-21-12-16/h2-12H,13H2,1H3,(H,22,24)/b14-10+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.48 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -6.12591	SlogP: 3.8678	Reactive groups: 0

Topological Properties
Globularity: 0.109483	Sterimol/B1: 3.77253	Sterimol/B2: 3.85797	Sterimol/B3: 5.43402
Sterimol/B4: 7.21524	Sterimol/L: 14.5827

Surface and Volume Properties
Accessible surface: 646.058	Positive charged surface: 355.622	Negative charged surface: 290.437	Volume: 361.375
Hydrophobic surface: 465.479	Hydrophilic surface: 180.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.