MMsINC Database Search


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MMsINC code: MMs03354717

Type: Neutral
Formula: C₁₄H₁₆N₃OS+

SMILES:

S1\C(=C\c2cccnc2)\C(=O)NC1=[N+]1CCCCC1

InChI:

InChI=1/C14H15N3OS/c18-13-12(9-11-5-4-6-15-10-11)19-14(16-13)17-7-2-1-3-8-17/h4-6,9-10H,1-3,7-8H2/p+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2971 kcal/mol

Physical Properties
Molecular Weight: 274.368 g/mol	logS: -2.55106	SlogP: 1.8379	Reactive groups: 0

Topological Properties
Globularity: 0.0403389	Sterimol/B1: 2.51525	Sterimol/B2: 2.5708	Sterimol/B3: 4.04342
Sterimol/B4: 5.4093	Sterimol/L: 15.776

Surface and Volume Properties
Accessible surface: 491.624	Positive charged surface: 356.843	Negative charged surface: 134.782	Volume: 258.125
Hydrophobic surface: 372.039	Hydrophilic surface: 119.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.