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NCID-ZINC01679164

MMsINC code: MMs02313778

Type: Neutral
Formula: C₁₀H₁₃S-

SMILES:

[S-]c1c(cccc1C)C(C)C

InChI:

InChI=1/C10H14S/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7,11H,1-3H3/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.28 g/mol	logS: -3.88804	SlogP: 3.02422	Reactive groups: 0

Topological Properties
Globularity: 0.144541	Sterimol/B1: 3.65011	Sterimol/B2: 3.65015	Sterimol/B3: 4.04511
Sterimol/B4: 5.50618	Sterimol/L: 10.7583

Surface and Volume Properties
Accessible surface: 373.91	Positive charged surface: 206.506	Negative charged surface: 167.405	Volume: 181.125
Hydrophobic surface: 282.876	Hydrophilic surface: 91.034

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

MMs02313779
NCID-ZINC01679164