MMsINC Database Search


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MMsINC code: MMs00532379

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1oc2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C18H13N3O2S2/c22-16(11-25-18-20-13-8-4-5-9-15(13)23-18)21-17-19-14(10-24-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0243 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -7.50101	SlogP: 4.6821	Reactive groups: 0

Topological Properties
Globularity: 0.00119925	Sterimol/B1: 2.37187	Sterimol/B2: 2.37722	Sterimol/B3: 3.27806
Sterimol/B4: 6.04896	Sterimol/L: 21.5985

Surface and Volume Properties
Accessible surface: 619.482	Positive charged surface: 313.204	Negative charged surface: 306.278	Volume: 324.375
Hydrophobic surface: 472.516	Hydrophilic surface: 146.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.