MMsINC Database Search


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MMsINC code: MMs02590568

Type: Neutral
Formula: C₁₁H₁₅N₃OS

SMILES:

S\C(=N/N=C/c1ccc(OC(C)C)cc1)\N

InChI:

InChI=1/C11H15N3OS/c1-8(2)15-10-5-3-9(4-6-10)7-13-14-11(12)16/h3-8H,1-2H3,(H3,12,14,16)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9844 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -3.72023	SlogP: 2.0522	Reactive groups: 0

Topological Properties
Globularity: 0.0240199	Sterimol/B1: 2.24993	Sterimol/B2: 3.22867	Sterimol/B3: 4.17246
Sterimol/B4: 4.6962	Sterimol/L: 16.3971

Surface and Volume Properties
Accessible surface: 490.457	Positive charged surface: 306.567	Negative charged surface: 183.89	Volume: 231
Hydrophobic surface: 279.767	Hydrophilic surface: 210.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.