MMsINC Database Search


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MMsINC code: MMs01623417

Type: Neutral
Formula: C₁₇H₂₄ClN₃O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=S)NC(=O)C1CCCC1

InChI:

InChI=1/C17H24ClN3O3S2/c1-3-21(4-2)26(23,24)13-9-10-14(18)15(11-13)19-17(25)20-16(22)12-7-5-6-8-12/h9-12H,3-8H2,1-2H3,(H2,19,20,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.372 kcal/mol

Physical Properties
Molecular Weight: 417.982 g/mol	logS: -5.69203	SlogP: 3.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0637174	Sterimol/B1: 2.17051	Sterimol/B2: 2.73721	Sterimol/B3: 5.69747
Sterimol/B4: 8.21521	Sterimol/L: 18.2382

Surface and Volume Properties
Accessible surface: 654.032	Positive charged surface: 387.661	Negative charged surface: 266.372	Volume: 366
Hydrophobic surface: 471.9	Hydrophilic surface: 182.132

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.