MMsINC Database Search


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MMsINC code: MMs00724284

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ccc(Nc2ccccc2)cc1)NCCC

InChI:

InChI=1/C16H19N3S/c1-2-12-17-16(20)19-15-10-8-14(9-11-15)18-13-6-4-3-5-7-13/h3-11,18H,2,12H2,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2833 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -4.79413	SlogP: 4.1266	Reactive groups: 0

Topological Properties
Globularity: 0.0215348	Sterimol/B1: 2.48727	Sterimol/B2: 3.44714	Sterimol/B3: 3.83443
Sterimol/B4: 4.15028	Sterimol/L: 19.1454

Surface and Volume Properties
Accessible surface: 561.754	Positive charged surface: 346.476	Negative charged surface: 215.278	Volume: 287.25
Hydrophobic surface: 429.899	Hydrophilic surface: 131.855

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.