MMsINC Database Search


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MMsINC code: MMs00008266

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S

SMILES:

ClCC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4484 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -4.62278	SlogP: 2.69249	Reactive groups: 1

Topological Properties
Globularity: 0.112375	Sterimol/B1: 3.34839	Sterimol/B2: 4.25488	Sterimol/B3: 4.87007
Sterimol/B4: 5.62315	Sterimol/L: 15.524

Surface and Volume Properties
Accessible surface: 559.276	Positive charged surface: 279.869	Negative charged surface: 279.407	Volume: 316.75
Hydrophobic surface: 415.687	Hydrophilic surface: 143.589

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.