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NCID-ZINC05007993

MMsINC code: MMs02427275

Type: Tautomer
Formula: C₉H₁₂N₂S

SMILES:

SCC(NCc1ccccc1)=N

InChI:

InChI=1/C9H12N2S/c10-9(7-12)11-6-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2682 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -2.72023	SlogP: 1.94967	Reactive groups: 1

Topological Properties
Globularity: 0.0995082	Sterimol/B1: 3.12305	Sterimol/B2: 3.22221	Sterimol/B3: 3.6173
Sterimol/B4: 3.62115	Sterimol/L: 13.6199

Surface and Volume Properties
Accessible surface: 405.1	Positive charged surface: 240.803	Negative charged surface: 164.297	Volume: 181.375
Hydrophobic surface: 293.616	Hydrophilic surface: 111.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02427274
NCID-ZINC05007993