MMsINC Database Search


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MMsINC code: MMs02107677

Type: Neutral
Formula: C₂₁H₁₅N₃O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ccccc1)-c1ncccc1)c1ccccc1

InChI:

InChI=1/C21H15N3O2S/c25-27(26,17-11-5-2-6-12-17)19-15-23-21(18-13-7-8-14-22-18)24-20(19)16-9-3-1-4-10-16/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.63 kcal/mol

Physical Properties
Molecular Weight: 373.436 g/mol	logS: -6.04379	SlogP: 4.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0953054	Sterimol/B1: 2.52728	Sterimol/B2: 3.31003	Sterimol/B3: 4.95574
Sterimol/B4: 10.2449	Sterimol/L: 15.3232

Surface and Volume Properties
Accessible surface: 593.602	Positive charged surface: 322.889	Negative charged surface: 269.029	Volume: 339.875
Hydrophobic surface: 505.902	Hydrophilic surface: 87.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.