MMsINC Database Search


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MMsINC code: MMs01182708

Type: Ionized
Formula: C₁₅H₂₁FN₃OS+

SMILES:

S1CC(=O)N(CCN2CC[NH2+]CC2)C1c1cc(F)ccc1

InChI:

InChI=1/C15H20FN3OS/c16-13-3-1-2-12(10-13)15-19(14(20)11-21-15)9-8-18-6-4-17-5-7-18/h1-3,10,15,17H,4-9,11H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5826 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -2.53073	SlogP: 0.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0993179	Sterimol/B1: 2.45905	Sterimol/B2: 2.91562	Sterimol/B3: 5.02229
Sterimol/B4: 8.16061	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 544.232	Positive charged surface: 379.759	Negative charged surface: 164.473	Volume: 296.875
Hydrophobic surface: 409.827	Hydrophilic surface: 134.405

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

search links for this molecule:

Parent related molecule:

MMs01182707
COMGENEX-ZINC06688013