MMsINC Database Search


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MMsINC code: MMs00895290

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)CCS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H17Cl2NO3S/c18-14-3-1-13(2-4-14)9-11-20-17(21)10-12-24(22,23)16-7-5-15(19)6-8-16/h1-8H,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5074 kcal/mol

Physical Properties
Molecular Weight: 386.299 g/mol	logS: -4.87801	SlogP: 3.51607	Reactive groups: 0

Topological Properties
Globularity: 0.0537774	Sterimol/B1: 2.42749	Sterimol/B2: 4.08496	Sterimol/B3: 4.57005
Sterimol/B4: 4.8178	Sterimol/L: 21.3988

Surface and Volume Properties
Accessible surface: 643.724	Positive charged surface: 286.541	Negative charged surface: 357.184	Volume: 331.25
Hydrophobic surface: 539.15	Hydrophilic surface: 104.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.