MMsINC Database Search


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MMsINC code: MMs03470417

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(n1cc(cc1)C(n1ccnc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c24-26(25,19-9-5-2-6-10-19)23-13-11-18(15-23)20(22-14-12-21-16-22)17-7-3-1-4-8-17/h1-16,20H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.343 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -3.80309	SlogP: 3.6548	Reactive groups: 0

Topological Properties
Globularity: 0.16144	Sterimol/B1: 2.50037	Sterimol/B2: 3.47562	Sterimol/B3: 4.27238
Sterimol/B4: 8.4113	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 597.295	Positive charged surface: 313.213	Negative charged surface: 284.083	Volume: 334.875
Hydrophobic surface: 477.109	Hydrophilic surface: 120.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.