MMsINC Database Search


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MMsINC code: MMs01319440

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)NCCc1ccccc1

InChI:

InChI=1/C18H17N3S/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.446 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.09394	SlogP: 3.76387	Reactive groups: 0

Topological Properties
Globularity: 0.0423759	Sterimol/B1: 2.97326	Sterimol/B2: 4.22593	Sterimol/B3: 4.65962
Sterimol/B4: 5.31983	Sterimol/L: 17.8907

Surface and Volume Properties
Accessible surface: 566.389	Positive charged surface: 342.512	Negative charged surface: 213.641	Volume: 301.625
Hydrophobic surface: 466.326	Hydrophilic surface: 100.063

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.