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MMsINC code: MMs00221997

Type: Ionized
Formula: C₁₆H₁₇N₄O₅S₂-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H17N4O5S2/c17-26(22,23)14-3-5-15(6-4-14)27(24,25)20-10-8-19(9-11-20)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2,(H-,17,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8177 kcal/mol

Physical Properties
Molecular Weight: 409.467 g/mol	logS: -2.27462	SlogP: 0.1999	Reactive groups: 0

Topological Properties
Globularity: 0.119054	Sterimol/B1: 3.67856	Sterimol/B2: 4.35691	Sterimol/B3: 5.07676
Sterimol/B4: 6.47138	Sterimol/L: 17.0419

Surface and Volume Properties
Accessible surface: 607.859	Positive charged surface: 325.268	Negative charged surface: 282.591	Volume: 337.25
Hydrophobic surface: 384.832	Hydrophilic surface: 223.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
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:

MMs00221996
ASINEX-ZINC00922775