MMsINC Database Search


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MMsINC code: MMs02609205

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cccc1-c1cnc(nc1)NC(C)c1ccccc1

InChI:

InChI=1/C16H15N3S/c1-12(13-6-3-2-4-7-13)19-16-17-10-14(11-18-16)15-8-5-9-20-15/h2-12H,1H3,(H,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8031 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.82998	SlogP: 4.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0479157	Sterimol/B1: 2.09856	Sterimol/B2: 2.60572	Sterimol/B3: 5.00508
Sterimol/B4: 5.23479	Sterimol/L: 17.7748

Surface and Volume Properties
Accessible surface: 529.935	Positive charged surface: 299.532	Negative charged surface: 230.403	Volume: 276.375
Hydrophobic surface: 469.721	Hydrophilic surface: 60.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.