MMsINC Database Search


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MMsINC code: MMs00515888

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H16N4O2S2/c24-17(21-12-13-3-1-9-20-11-13)14-5-7-15(8-6-14)22-19(26)23-18(25)16-4-2-10-27-16/h1-11H,12H2,(H,21,24)(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.3 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -5.28092	SlogP: 3.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0255248	Sterimol/B1: 2.43877	Sterimol/B2: 2.80617	Sterimol/B3: 4.89966
Sterimol/B4: 5.91188	Sterimol/L: 21.9821

Surface and Volume Properties
Accessible surface: 668.589	Positive charged surface: 362.044	Negative charged surface: 306.545	Volume: 352.25
Hydrophobic surface: 492.326	Hydrophilic surface: 176.263

Pharmacophoric Properties
Hydrogen bond donors: 3	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.