MMsINC Database Search


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MMsINC code: MMs01648430

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₄S₂

SMILES:

Clc1sc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(=O)C)cc2)CC)cc1

InChI:

InChI=1/C16H18ClN3O4S2/c1-3-20(26(23,24)16-9-8-14(17)25-16)10-15(22)19-13-6-4-12(5-7-13)18-11(2)21/h4-9H,3,10H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.162 kcal/mol

Physical Properties
Molecular Weight: 415.922 g/mol	logS: -4.84209	SlogP: 3.0092	Reactive groups: 0

Topological Properties
Globularity: 0.0546191	Sterimol/B1: 2.57211	Sterimol/B2: 3.58143	Sterimol/B3: 4.93852
Sterimol/B4: 6.60838	Sterimol/L: 21.4016

Surface and Volume Properties
Accessible surface: 646.651	Positive charged surface: 319.17	Negative charged surface: 327.481	Volume: 349.625
Hydrophobic surface: 481.592	Hydrophilic surface: 165.059

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.