MMsINC Database Search


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MMsINC code: MMs01623126

Type: Neutral
Formula: C₁₅H₁₄ClNO₃S

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CS(=O)(=O)C)ccc1

InChI:

InChI=1/C15H14ClNO3S/c1-21(19,20)10-11-5-7-12(8-6-11)15(18)17-14-4-2-3-13(16)9-14/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5458 kcal/mol

Physical Properties
Molecular Weight: 323.8 g/mol	logS: -4.17389	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0322156	Sterimol/B1: 3.06697	Sterimol/B2: 3.65275	Sterimol/B3: 3.70925
Sterimol/B4: 4.8198	Sterimol/L: 17.6729

Surface and Volume Properties
Accessible surface: 543.92	Positive charged surface: 253.342	Negative charged surface: 290.578	Volume: 282
Hydrophobic surface: 447.075	Hydrophilic surface: 96.845

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.