MMsINC Database Search


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MMsINC code: MMs03085857

Type: Ionized
Formula: C₁₃H₂₂N₃O₂S₂+

SMILES:

s1ccnc1C[NH+]1CC2(CCCN(S(=O)(=O)C)C2)CC1

InChI:

InChI=1/C13H21N3O2S2/c1-20(17,18)16-6-2-3-13(11-16)4-7-15(10-13)9-12-14-5-8-19-12/h5,8H,2-4,6-7,9-11H2,1H3/p+1/t13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8031 kcal/mol

Physical Properties
Molecular Weight: 316.47 g/mol	logS: -0.67131	SlogP: 0.2399	Reactive groups: 0

Topological Properties
Globularity: 0.112704	Sterimol/B1: 2.51509	Sterimol/B2: 3.10799	Sterimol/B3: 4.28743
Sterimol/B4: 7.35461	Sterimol/L: 14.1611

Surface and Volume Properties
Accessible surface: 519.799	Positive charged surface: 346.129	Negative charged surface: 173.669	Volume: 289
Hydrophobic surface: 422.201	Hydrophilic surface: 97.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03085856
PUBCHEM-ZINC03956375