MMsINC Database Search


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MMsINC code: MMs00791189

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃S

SMILES:

Clc1cc([N+](=O)[O-])ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C15H14ClN3O3S/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.989 kcal/mol

Physical Properties
Molecular Weight: 351.814 g/mol	logS: -4.6268	SlogP: 3.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0961374	Sterimol/B1: 2.49003	Sterimol/B2: 3.19061	Sterimol/B3: 5.09659
Sterimol/B4: 5.69599	Sterimol/L: 16.907

Surface and Volume Properties
Accessible surface: 547.141	Positive charged surface: 248.954	Negative charged surface: 298.187	Volume: 294.75
Hydrophobic surface: 421.793	Hydrophilic surface: 125.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.