MMsINC Database Search


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MMsINC code: MMs00291993

Type: Ionized
Formula: C₁₁H₁₅ClN₃O₄S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C11H14ClN3O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-10(12)11(8-9)15(16)17/h2-3,8H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3872 kcal/mol

Physical Properties
Molecular Weight: 320.777 g/mol	logS: -2.8453	SlogP: -0.2328	Reactive groups: 0

Topological Properties
Globularity: 0.132181	Sterimol/B1: 3.24611	Sterimol/B2: 4.23573	Sterimol/B3: 4.55371
Sterimol/B4: 5.62251	Sterimol/L: 14.0081

Surface and Volume Properties
Accessible surface: 491.942	Positive charged surface: 262.953	Negative charged surface: 228.989	Volume: 262.125
Hydrophobic surface: 304.525	Hydrophilic surface: 187.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00291992
ASINEX-ZINC03887562