MMsINC Database Search


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MMsINC code: MMs02903711

Type: Neutral
Formula: C₉H₁₃NS

SMILES:

s1cc(cc1)C1NCCCC1

InChI:

InChI=1/C9H13NS/c1-2-5-10-9(3-1)8-4-6-11-7-8/h4,6-7,9-10H,1-3,5H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2618 kcal/mol

Physical Properties
Molecular Weight: 167.276 g/mol	logS: -1.53328	SlogP: 2.6582	Reactive groups: 0

Topological Properties
Globularity: 0.163134	Sterimol/B1: 2.47651	Sterimol/B2: 3.07357	Sterimol/B3: 4.01734
Sterimol/B4: 4.05987	Sterimol/L: 11.4571

Surface and Volume Properties
Accessible surface: 360.831	Positive charged surface: 229.183	Negative charged surface: 131.648	Volume: 171
Hydrophobic surface: 340.346	Hydrophilic surface: 20.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02903712
PUBCHEM-ZINC02577413