MMsINC Database Search


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MMsINC code: MMs00215453

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

s1cc(c2c1ncnc2SCC(=O)Nc1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C21H17N3O2S2/c1-26-17-10-6-5-9-16(17)24-18(25)12-28-21-19-15(14-7-3-2-4-8-14)11-27-20(19)22-13-23-21/h2-11,13H,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.814 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -8.35852	SlogP: 5.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0363259	Sterimol/B1: 2.46844	Sterimol/B2: 4.11186	Sterimol/B3: 4.65695
Sterimol/B4: 7.81146	Sterimol/L: 17.2667

Surface and Volume Properties
Accessible surface: 647.83	Positive charged surface: 400.951	Negative charged surface: 242.319	Volume: 365.5
Hydrophobic surface: 530.338	Hydrophilic surface: 117.492

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.