MMsINC Database Search


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MMsINC code: MMs00211356

Type: Neutral
Formula: C₂₂H₁₇N₅O₂S

SMILES:

S(CC1=CC(=O)Nc2c1cccc2)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C22H17N5O2S/c28-20-11-16(18-7-1-2-8-19(18)24-20)14-30-22-26-25-21(15-5-3-9-23-12-15)27(22)13-17-6-4-10-29-17/h1-12H,13-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.913 kcal/mol

Physical Properties
Molecular Weight: 415.477 g/mol	logS: -7.08176	SlogP: 4.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0503707	Sterimol/B1: 2.097	Sterimol/B2: 4.24115	Sterimol/B3: 5.20176
Sterimol/B4: 6.7713	Sterimol/L: 18.1866

Surface and Volume Properties
Accessible surface: 646.039	Positive charged surface: 353.712	Negative charged surface: 292.327	Volume: 376.125
Hydrophobic surface: 480.364	Hydrophilic surface: 165.675

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.