MMsINC Database Search


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MMsINC code: MMs00679553

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C20H17N3O3S2/c1-26-16-5-2-4-13(12-16)18(24)23-20(27)22-15-9-7-14(8-10-15)21-19(25)17-6-3-11-28-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.98 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -6.6454	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0130721	Sterimol/B1: 2.31685	Sterimol/B2: 3.01282	Sterimol/B3: 3.55992
Sterimol/B4: 5.9914	Sterimol/L: 23.6475

Surface and Volume Properties
Accessible surface: 681.099	Positive charged surface: 360.168	Negative charged surface: 320.931	Volume: 365.5
Hydrophobic surface: 521.2	Hydrophilic surface: 159.899

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.