MMsINC Database Search


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MMsINC code: MMs00740947

Type: Neutral
Formula: C₉H₁₃NS

SMILES:

S(CCc1ccncc1)CC

InChI:

InChI=1/C9H13NS/c1-2-11-8-5-9-3-6-10-7-4-9/h3-4,6-7H,2,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9223 kcal/mol

Physical Properties
Molecular Weight: 167.276 g/mol	logS: -1.48086	SlogP: 2.37717	Reactive groups: 0

Topological Properties
Globularity: 0.0634318	Sterimol/B1: 2.60686	Sterimol/B2: 3.27497	Sterimol/B3: 3.62253
Sterimol/B4: 3.62284	Sterimol/L: 13.1555

Surface and Volume Properties
Accessible surface: 391.414	Positive charged surface: 285.494	Negative charged surface: 105.92	Volume: 176.5
Hydrophobic surface: 320.333	Hydrophilic surface: 71.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.