MMsINC Database Search


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MMsINC code: MMs00244893

Type: Neutral
Formula: C₁₄H₁₈ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCC(=O)N)cc1

InChI:

InChI=1/C14H18ClN3O4S/c15-11-1-3-12(4-2-11)23(21,22)18-7-5-10(6-8-18)14(20)17-9-13(16)19/h1-4,10H,5-9H2,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9459 kcal/mol

Physical Properties
Molecular Weight: 359.834 g/mol	logS: -2.79272	SlogP: 0.3422	Reactive groups: 0

Topological Properties
Globularity: 0.138235	Sterimol/B1: 2.56262	Sterimol/B2: 5.18488	Sterimol/B3: 5.44455
Sterimol/B4: 5.86848	Sterimol/L: 14.8456

Surface and Volume Properties
Accessible surface: 564.056	Positive charged surface: 318.368	Negative charged surface: 245.688	Volume: 301.875
Hydrophobic surface: 353.343	Hydrophilic surface: 210.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.