MMsINC Database Search


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MMsINC code: MMs02716031

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4278 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.00314	SlogP: 4.2385	Reactive groups: 0

Topological Properties
Globularity: 0.100907	Sterimol/B1: 3.62778	Sterimol/B2: 3.86438	Sterimol/B3: 5.17616
Sterimol/B4: 7.42646	Sterimol/L: 15.989

Surface and Volume Properties
Accessible surface: 609.1	Positive charged surface: 317.719	Negative charged surface: 291.381	Volume: 335.375
Hydrophobic surface: 499.394	Hydrophilic surface: 109.706

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.