MMsINC Database Search


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MMsINC code: MMs02012115

Type: Neutral
Formula: C₁₁H₁₄N₄OS

SMILES:

S\C(=N/NC(=O)Nc1ccccc1)\NCC=C

InChI:

InChI=1/C11H14N4OS/c1-2-8-12-11(17)15-14-10(16)13-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,15,17)(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0088 kcal/mol

Physical Properties
Molecular Weight: 250.326 g/mol	logS: -3.3481	SlogP: 1.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0223135	Sterimol/B1: 2.12268	Sterimol/B2: 2.78557	Sterimol/B3: 3.7112
Sterimol/B4: 5.95585	Sterimol/L: 16.6704

Surface and Volume Properties
Accessible surface: 496.189	Positive charged surface: 274.259	Negative charged surface: 221.93	Volume: 237
Hydrophobic surface: 294.73	Hydrophilic surface: 201.459

Pharmacophoric Properties
Hydrogen bond donors: 3	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.