MMsINC Database Search


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MMsINC code: MMs01140548

Type: Neutral
Formula: C₂₁H₃₂FN₂O₃S+

SMILES:

S1CCN(C(=O)C[NH+](CCCC(OCC)=O)CCCC)C1c1ccc(F)cc1

InChI:

InChI=1/C21H31FN2O3S/c1-3-5-12-23(13-6-7-20(26)27-4-2)16-19(25)24-14-15-28-21(24)17-8-10-18(22)11-9-17/h8-11,21H,3-7,12-16H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4987 kcal/mol

Physical Properties
Molecular Weight: 411.562 g/mol	logS: -4.47822	SlogP: 2.5235	Reactive groups: 1

Topological Properties
Globularity: 0.118445	Sterimol/B1: 2.18902	Sterimol/B2: 2.51796	Sterimol/B3: 7.79552
Sterimol/B4: 9.22069	Sterimol/L: 19.2427

Surface and Volume Properties
Accessible surface: 715.484	Positive charged surface: 493.602	Negative charged surface: 221.882	Volume: 408.875
Hydrophobic surface: 551.126	Hydrophilic surface: 164.358

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

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Ions/Tautomers related molecules

MMs01140549
COMGENEX-ZINC04459777