MMsINC Database Search


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MMsINC code: MMs00065075

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S(C)c1nc(C)c(CC=C)c(n1)Nc1ccc(cc1)C

InChI:

InChI=1/C16H19N3S/c1-5-6-14-12(3)17-16(20-4)19-15(14)18-13-9-7-11(2)8-10-13/h5,7-10H,1,6H2,2-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8729 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -5.78793	SlogP: 4.28741	Reactive groups: 0

Topological Properties
Globularity: 0.0621188	Sterimol/B1: 3.3478	Sterimol/B2: 3.36302	Sterimol/B3: 5.60946
Sterimol/B4: 6.72545	Sterimol/L: 14.2702

Surface and Volume Properties
Accessible surface: 551.285	Positive charged surface: 329.015	Negative charged surface: 222.27	Volume: 289.625
Hydrophobic surface: 440.637	Hydrophilic surface: 110.648

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.