MMsINC Database Search


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MMsINC code: MMs02801452

Type: Neutral
Formula: C₁₈H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1oc2cccnc2n1)c1ccccc1

InChI:

InChI=1/C18H13N3O3S/c22-25(23,15-8-2-1-3-9-15)21-14-7-4-6-13(12-14)18-20-17-16(24-18)10-5-11-19-17/h1-12,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8023 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -6.81387	SlogP: 3.6906	Reactive groups: 0

Topological Properties
Globularity: 0.121638	Sterimol/B1: 2.65472	Sterimol/B2: 3.05019	Sterimol/B3: 5.70973
Sterimol/B4: 7.80192	Sterimol/L: 15.3526

Surface and Volume Properties
Accessible surface: 572.341	Positive charged surface: 310.55	Negative charged surface: 261.791	Volume: 306.875
Hydrophobic surface: 429.864	Hydrophilic surface: 142.477

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.