MMsINC Database Search


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MMsINC code: MMs02098106

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄S

SMILES:

Clc1cc(Cl)ccc1NC(=O)C(O)(CS(=O)(=O)Cc1ccccc1)C

InChI:

InChI=1/C17H17Cl2NO4S/c1-17(22,11-25(23,24)10-12-5-3-2-4-6-12)16(21)20-15-8-7-13(18)9-14(15)19/h2-9,22H,10-11H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8972 kcal/mol

Physical Properties
Molecular Weight: 402.298 g/mol	logS: -5.05929	SlogP: 3.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0526243	Sterimol/B1: 2.25052	Sterimol/B2: 3.14515	Sterimol/B3: 5.48617
Sterimol/B4: 5.58897	Sterimol/L: 20.228

Surface and Volume Properties
Accessible surface: 617.377	Positive charged surface: 281.133	Negative charged surface: 336.244	Volume: 338.25
Hydrophobic surface: 511.098	Hydrophilic surface: 106.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.