MMsINC Database Search


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MMsINC code: MMs00725527

Type: Neutral
Formula: C₁₄H₁₅IN₂OS

SMILES:

Ic1cc(ccc1OCCCSc1ncccn1)C

InChI:

InChI=1/C14H15IN2OS/c1-11-4-5-13(12(15)10-11)18-8-3-9-19-14-16-6-2-7-17-14/h2,4-7,10H,3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3439 kcal/mol

Physical Properties
Molecular Weight: 386.257 g/mol	logS: -5.42281	SlogP: 3.95082	Reactive groups: 0

Topological Properties
Globularity: 0.00852741	Sterimol/B1: 2.37718	Sterimol/B2: 2.5121	Sterimol/B3: 2.84125
Sterimol/B4: 7.25095	Sterimol/L: 18.3351

Surface and Volume Properties
Accessible surface: 570.402	Positive charged surface: 325.905	Negative charged surface: 244.497	Volume: 289.875
Hydrophobic surface: 503.343	Hydrophilic surface: 67.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.