MMsINC Database Search


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MMsINC code: MMs01089559

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccc1C

InChI:

InChI=1/C21H17N3OS/c1-13-6-5-11-22-20(13)24-21(25)16-12-18(19-10-9-14(2)26-19)23-17-8-4-3-7-15(16)17/h3-12H,1-2H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4361 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.48812	SlogP: 5.22744	Reactive groups: 0

Topological Properties
Globularity: 0.00599515	Sterimol/B1: 2.53835	Sterimol/B2: 2.77697	Sterimol/B3: 2.95544
Sterimol/B4: 10.8813	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 618.62	Positive charged surface: 344.809	Negative charged surface: 268.419	Volume: 341.25
Hydrophobic surface: 559.203	Hydrophilic surface: 59.417

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.