MMsINC Database Search


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MMsINC code: MMs02627834

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C14H15N3OS/c18-13-12(10-11-6-2-3-7-15-11)19-14(16-13)17-8-4-1-5-9-17/h2-3,6-7,10H,1,4-5,8-9H2/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9201 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -2.72837	SlogP: 2.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0237136	Sterimol/B1: 2.91935	Sterimol/B2: 3.432	Sterimol/B3: 3.60828
Sterimol/B4: 4.40088	Sterimol/L: 16.1604

Surface and Volume Properties
Accessible surface: 490.617	Positive charged surface: 335.101	Negative charged surface: 155.516	Volume: 258.125
Hydrophobic surface: 382.849	Hydrophilic surface: 107.768

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.