MMsINC Database Search


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MMsINC code: MMs03283827

Type: Neutral
Formula: C₁₁H₁₂S

SMILES:

S1CC=CCC1c1ccccc1

InChI:

InChI=1/C11H12S/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-7,11H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8732 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.8869	SlogP: 3.5163	Reactive groups: 0

Topological Properties
Globularity: 0.127732	Sterimol/B1: 3.44361	Sterimol/B2: 3.56479	Sterimol/B3: 3.71323
Sterimol/B4: 3.84346	Sterimol/L: 12.2025

Surface and Volume Properties
Accessible surface: 380.802	Positive charged surface: 225.155	Negative charged surface: 155.647	Volume: 181.875
Hydrophobic surface: 304.787	Hydrophilic surface: 76.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.