MMsINC Database Search


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MMsINC code: MMs02358967

Type: Neutral
Formula: C₁₃H₁₇N₃OS

SMILES:

S=C(Nc1ccc(N(C(=O)C)C)cc1)NCC=C

InChI:

InChI=1/C13H17N3OS/c1-4-9-14-13(18)15-11-5-7-12(8-6-11)16(3)10(2)17/h4-8H,1,9H2,2-3H3,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.032 kcal/mol

Physical Properties
Molecular Weight: 263.365 g/mol	logS: -3.24452	SlogP: 2.1417	Reactive groups: 0

Topological Properties
Globularity: 0.015996	Sterimol/B1: 2.54845	Sterimol/B2: 3.41315	Sterimol/B3: 3.89284
Sterimol/B4: 4.09839	Sterimol/L: 17.8006

Surface and Volume Properties
Accessible surface: 514.06	Positive charged surface: 316.752	Negative charged surface: 197.308	Volume: 259.375
Hydrophobic surface: 333.63	Hydrophilic surface: 180.43

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.