MMsINC Database Search


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MMsINC code: MMs01206917

Type: Ionized
Formula: C₁₆H₂₃FN₃OS+

SMILES:

S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1ccc(F)cc1

InChI:

InChI=1/C16H22FN3OS/c1-12-15(21)20(11-10-19-8-6-18-7-9-19)16(22-12)13-2-4-14(17)5-3-13/h2-5,12,16,18H,6-11H2,1H3/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7998 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -2.85794	SlogP: 0.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0959641	Sterimol/B1: 2.1429	Sterimol/B2: 3.52478	Sterimol/B3: 3.90471
Sterimol/B4: 10.3209	Sterimol/L: 13.041

Surface and Volume Properties
Accessible surface: 569.417	Positive charged surface: 401.226	Negative charged surface: 168.191	Volume: 312.875
Hydrophobic surface: 427.714	Hydrophilic surface: 141.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01206916
COMGENEX-ZINC06774812