MMsINC Database Search


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MMsINC code: MMs03935196

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N(CCC)/C/1=N\c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-2-11-21-17(22)16(12-14-7-6-10-19-13-14)23-18(21)20-15-8-4-3-5-9-15/h3-10,12-13H,2,11H2,1H3/b16-12-,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.99 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -4.17414	SlogP: 4.0956	Reactive groups: 0

Topological Properties
Globularity: 0.072368	Sterimol/B1: 2.16142	Sterimol/B2: 3.29334	Sterimol/B3: 4.23288
Sterimol/B4: 6.41653	Sterimol/L: 16.6272

Surface and Volume Properties
Accessible surface: 540.244	Positive charged surface: 324.051	Negative charged surface: 216.193	Volume: 306.125
Hydrophobic surface: 428.813	Hydrophilic surface: 111.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.