MMsINC Database Search


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MMsINC code: MMs00583253

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

S=C(Nc1cc(ccc1)C)N\N=C(\C)/c1ccccc1

InChI:

InChI=1/C16H17N3S/c1-12-7-6-10-15(11-12)17-16(20)19-18-13(2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H2,17,19,20)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.711 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.25048	SlogP: 3.70562	Reactive groups: 0

Topological Properties
Globularity: 0.0546399	Sterimol/B1: 2.34715	Sterimol/B2: 2.46718	Sterimol/B3: 4.6023
Sterimol/B4: 6.74058	Sterimol/L: 15.8959

Surface and Volume Properties
Accessible surface: 547.681	Positive charged surface: 302.775	Negative charged surface: 244.906	Volume: 285
Hydrophobic surface: 456.17	Hydrophilic surface: 91.511

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.