MMsINC Database Search


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MMsINC code: MMs03063149

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6387 kcal/mol

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

Topological Properties
Globularity: 0.156877	Sterimol/B1: 2.74535	Sterimol/B2: 2.77395	Sterimol/B3: 3.73457
Sterimol/B4: 3.96301	Sterimol/L: 11.4621

Surface and Volume Properties
Accessible surface: 359.697	Positive charged surface: 220.339	Negative charged surface: 139.358	Volume: 168.625
Hydrophobic surface: 342.602	Hydrophilic surface: 17.095

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

MMs03063150
PUBCHEM-ZINC03734814