MMsINC Database Search


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MMsINC code: MMs00626223

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

S=C1NN=C(N1CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N3S/c20-16-18-17-15(14-9-5-2-6-10-14)19(16)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.253 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.89184	SlogP: 2.78097	Reactive groups: 0

Topological Properties
Globularity: 0.0285924	Sterimol/B1: 2.51381	Sterimol/B2: 3.13113	Sterimol/B3: 4.19594
Sterimol/B4: 7.91495	Sterimol/L: 13.614

Surface and Volume Properties
Accessible surface: 494.446	Positive charged surface: 245.905	Negative charged surface: 248.541	Volume: 274.75
Hydrophobic surface: 364.418	Hydrophilic surface: 130.028

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.