MMsINC Database Search


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MMsINC code: MMs02124606

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃S

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)N1c2c(NC(=O)C1CCC)cccc2

InChI:

InChI=1/C17H16Cl2N2O3S/c1-2-5-15-17(22)20-13-6-3-4-7-14(13)21(15)25(23,24)16-9-8-11(18)10-12(16)19/h3-4,6-10,15H,2,5H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.113 kcal/mol

Physical Properties
Molecular Weight: 399.298 g/mol	logS: -5.98601	SlogP: 4.3095	Reactive groups: 0

Topological Properties
Globularity: 0.294737	Sterimol/B1: 2.97087	Sterimol/B2: 3.07367	Sterimol/B3: 6.19009
Sterimol/B4: 7.97562	Sterimol/L: 15.043

Surface and Volume Properties
Accessible surface: 557.301	Positive charged surface: 254.905	Negative charged surface: 302.396	Volume: 326.875
Hydrophobic surface: 442.502	Hydrophilic surface: 114.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.