MMsINC Database Search


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MMsINC code: MMs00955707

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CN(S(=O)(=O)c2sccc2)C)ccc1

InChI:

InChI=1/C17H20ClN3O3S2/c1-19(26(23,24)17-6-3-11-25-17)13-16(22)21-9-7-20(8-10-21)15-5-2-4-14(18)12-15/h2-6,11-12H,7-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.662 kcal/mol

Physical Properties
Molecular Weight: 413.95 g/mol	logS: -3.93491	SlogP: 2.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0777167	Sterimol/B1: 2.19403	Sterimol/B2: 3.32234	Sterimol/B3: 5.51864
Sterimol/B4: 7.87056	Sterimol/L: 17.6359

Surface and Volume Properties
Accessible surface: 636.607	Positive charged surface: 341.306	Negative charged surface: 295.302	Volume: 354.625
Hydrophobic surface: 547.82	Hydrophilic surface: 88.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.