MMsINC Database Search


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MMsINC code: MMs01259595

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H13N3O2S2/c1-23-13-5-2-11(3-6-13)15-9-24-18(20-15)21-17(22)12-4-7-14-16(8-12)25-10-19-14/h2-10H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2066 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -5.95691	SlogP: 4.6807	Reactive groups: 0

Topological Properties
Globularity: 0.0014163	Sterimol/B1: 2.37416	Sterimol/B2: 2.37497	Sterimol/B3: 3.71247
Sterimol/B4: 5.22627	Sterimol/L: 21.8325

Surface and Volume Properties
Accessible surface: 611.007	Positive charged surface: 340.168	Negative charged surface: 270.839	Volume: 322.375
Hydrophobic surface: 482.561	Hydrophilic surface: 128.446

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.