MMsINC Database Search


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MMsINC code: MMs00851116

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

s1c2ncccc2nc1N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C17H15N3S/c1-2-5-13(6-3-1)14-8-11-20(12-9-14)17-19-15-7-4-10-18-16(15)21-17/h1-8,10H,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.867 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -4.41957	SlogP: 3.985	Reactive groups: 0

Topological Properties
Globularity: 0.0478622	Sterimol/B1: 3.26067	Sterimol/B2: 3.52296	Sterimol/B3: 3.60645
Sterimol/B4: 4.11039	Sterimol/L: 18.0499

Surface and Volume Properties
Accessible surface: 534.959	Positive charged surface: 331.4	Negative charged surface: 203.559	Volume: 282.375
Hydrophobic surface: 458.945	Hydrophilic surface: 76.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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.