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MMsINC code: MMs00514402

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃S

SMILES:

Clc1cc(NC(=O)c2ccccc2NS(=O)(=O)N2CCCC2)ccc1

InChI:

InChI=1/C17H18ClN3O3S/c18-13-6-5-7-14(12-13)19-17(22)15-8-1-2-9-16(15)20-25(23,24)21-10-3-4-11-21/h1-2,5-9,12,20H,3-4,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0957 kcal/mol

Physical Properties
Molecular Weight: 379.868 g/mol	logS: -4.25239	SlogP: 3.3448	Reactive groups: 0

Topological Properties
Globularity: 0.18364	Sterimol/B1: 2.33449	Sterimol/B2: 3.34682	Sterimol/B3: 5.3461
Sterimol/B4: 8.40416	Sterimol/L: 14.3287

Surface and Volume Properties
Accessible surface: 593.525	Positive charged surface: 319.733	Negative charged surface: 273.792	Volume: 328
Hydrophobic surface: 496.194	Hydrophilic surface: 97.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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.