MMsINC Database Search


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MMsINC code: MMs01497392

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C18H18ClN3O4S2/c1-4-26-11-5-8-15-16(9-11)27-18(20-15)21-17(23)13-10-12(6-7-14(13)19)28(24,25)22(2)3/h5-10H,4H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2016 kcal/mol

Physical Properties
Molecular Weight: 439.944 g/mol	logS: -5.66716	SlogP: 3.851	Reactive groups: 0

Topological Properties
Globularity: 0.0183067	Sterimol/B1: 3.35347	Sterimol/B2: 3.87661	Sterimol/B3: 3.99675
Sterimol/B4: 6.97859	Sterimol/L: 21.2906

Surface and Volume Properties
Accessible surface: 676.915	Positive charged surface: 386.684	Negative charged surface: 290.231	Volume: 371.25
Hydrophobic surface: 533.221	Hydrophilic surface: 143.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.