MMsINC Database Search


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MMsINC code: MMs00352553

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCCCNc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H18ClN3O4S/c17-13-3-9-16(10-4-13)25(23,24)19-12-2-1-11-18-14-5-7-15(8-6-14)20(21)22/h3-10,18-19H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6207 kcal/mol

Physical Properties
Molecular Weight: 383.856 g/mol	logS: -4.74172	SlogP: 3.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0373175	Sterimol/B1: 3.63797	Sterimol/B2: 3.72744	Sterimol/B3: 4.348
Sterimol/B4: 6.24989	Sterimol/L: 20.3075

Surface and Volume Properties
Accessible surface: 639.084	Positive charged surface: 294.556	Negative charged surface: 344.528	Volume: 329.125
Hydrophobic surface: 453.537	Hydrophilic surface: 185.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.