MMsINC Database Search


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MMsINC code: MMs00103740

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(CC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H21N3O4S/c1-3-12(2)15-8-10-16(11-9-15)22(20,21)14-6-4-13(5-7-14)17(18)19/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5575 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -2.99159	SlogP: 1.6996	Reactive groups: 0

Topological Properties
Globularity: 0.16589	Sterimol/B1: 3.41583	Sterimol/B2: 4.29415	Sterimol/B3: 4.4756
Sterimol/B4: 5.31847	Sterimol/L: 14.6109

Surface and Volume Properties
Accessible surface: 524.418	Positive charged surface: 298.565	Negative charged surface: 225.853	Volume: 293.125
Hydrophobic surface: 343.642	Hydrophilic surface: 180.776

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

MMs00103741
ASINEX-ZINC00268110