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NCID-ZINC01679162

MMsINC code: MMs02313774

Type: Neutral
Formula: C₉H₁₁S-

SMILES:

[S-]c1ccccc1C(C)C

InChI:

InChI=1/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9678 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.253 g/mol	logS: -3.72757	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.200833	Sterimol/B1: 2.3908	Sterimol/B2: 3.75673	Sterimol/B3: 4.90884
Sterimol/B4: 5.51714	Sterimol/L: 10.0413

Surface and Volume Properties
Accessible surface: 352.684	Positive charged surface: 179.557	Negative charged surface: 173.127	Volume: 163.625
Hydrophobic surface: 250.148	Hydrophilic surface: 102.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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

MMs02313775
NCID-ZINC01679162