MMsINC Database Search


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MMsINC code: MMs01687183

Type: Ionized
Formula: C₁₃H₂₁N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc([N+](=O)[O-])c(NCC)cc1

InChI:

InChI=1/C13H20N4O4S/c1-3-14-12-5-4-11(10-13(12)17(18)19)22(20,21)16-8-6-15(2)7-9-16/h4-5,10,14H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7027 kcal/mol

Physical Properties
Molecular Weight: 329.401 g/mol	logS: -2.23468	SlogP: -0.4544	Reactive groups: 0

Topological Properties
Globularity: 0.0910373	Sterimol/B1: 2.53675	Sterimol/B2: 3.09301	Sterimol/B3: 6.0008
Sterimol/B4: 6.03856	Sterimol/L: 16.4614

Surface and Volume Properties
Accessible surface: 552.977	Positive charged surface: 369.388	Negative charged surface: 183.589	Volume: 296.625
Hydrophobic surface: 338.776	Hydrophilic surface: 214.201

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

MMs01687182
ENAMINE-ZINC06623527