MMsINC Database Search


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MMsINC code: MMs03102513

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)NCc1ccccc1

InChI:

InChI=1/C18H17N3OS/c22-18(21-13-16-7-4-10-23-16)15-8-9-17(20-12-15)19-11-14-5-2-1-3-6-14/h1-10,12H,11,13H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2422 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.72306	SlogP: 4.218	Reactive groups: 0

Topological Properties
Globularity: 0.036531	Sterimol/B1: 2.98743	Sterimol/B2: 3.64169	Sterimol/B3: 3.86479
Sterimol/B4: 5.98184	Sterimol/L: 19.3774

Surface and Volume Properties
Accessible surface: 607.356	Positive charged surface: 337.105	Negative charged surface: 270.251	Volume: 310.875
Hydrophobic surface: 511.943	Hydrophilic surface: 95.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.