MMsINC Database Search


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MMsINC code: MMs00324251

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C(Nc1ccccc1)NN(CC=C)C

InChI:

InChI=1/C11H15N3S/c1-3-9-14(2)13-11(15)12-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4317 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.73236	SlogP: 2.0058	Reactive groups: 0

Topological Properties
Globularity: 0.0851551	Sterimol/B1: 2.23155	Sterimol/B2: 2.33753	Sterimol/B3: 5.40549
Sterimol/B4: 6.78728	Sterimol/L: 12.4384

Surface and Volume Properties
Accessible surface: 453.237	Positive charged surface: 275.882	Negative charged surface: 177.355	Volume: 223.875
Hydrophobic surface: 326.227	Hydrophilic surface: 127.01

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.