MMsINC Database Search


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MMsINC code: MMs02609194

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cccc1-c1cnc(nc1)NCCc1ccccc1

InChI:

InChI=1/C16H15N3S/c1-2-5-13(6-3-1)8-9-17-16-18-11-14(12-19-16)15-7-4-10-20-15/h1-7,10-12H,8-9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8506 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.56424	SlogP: 3.85967	Reactive groups: 0

Topological Properties
Globularity: 0.0376027	Sterimol/B1: 2.52527	Sterimol/B2: 3.61714	Sterimol/B3: 3.61898
Sterimol/B4: 5.45633	Sterimol/L: 18.2161

Surface and Volume Properties
Accessible surface: 540.663	Positive charged surface: 318.999	Negative charged surface: 221.664	Volume: 278.25
Hydrophobic surface: 483.508	Hydrophilic surface: 57.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.