MMsINC Database Search


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MMsINC code: MMs00318702

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1NC1CCCCC1

InChI:

InChI=1/C17H21N3OS/c21-17(19-12-14-8-5-11-22-14)15-9-4-10-18-16(15)20-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7843 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.4263	SlogP: 4.0841	Reactive groups: 0

Topological Properties
Globularity: 0.052825	Sterimol/B1: 2.44387	Sterimol/B2: 3.26955	Sterimol/B3: 4.26087
Sterimol/B4: 7.21679	Sterimol/L: 17.6904

Surface and Volume Properties
Accessible surface: 588.694	Positive charged surface: 387.878	Negative charged surface: 200.816	Volume: 308.875
Hydrophobic surface: 537.007	Hydrophilic surface: 51.687

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.