MMsINC Database Search


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MMsINC code: MMs00855972

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-15-6-5-13-23-14-19(21-20(15)23)16-9-11-17(12-10-16)22-26(24,25)18-7-3-2-4-8-18/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5085 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.68969	SlogP: 4.2385	Reactive groups: 0

Topological Properties
Globularity: 0.118507	Sterimol/B1: 2.77796	Sterimol/B2: 2.89479	Sterimol/B3: 5.99958
Sterimol/B4: 6.31718	Sterimol/L: 16.3481

Surface and Volume Properties
Accessible surface: 610.665	Positive charged surface: 322.382	Negative charged surface: 288.283	Volume: 336.25
Hydrophobic surface: 507.216	Hydrophilic surface: 103.449

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.