MMsINC Database Search


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MMsINC code: MMs01523266

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F

InChI:

InChI=1/C17H16ClFN2O3S/c18-15-11-13(5-8-16(15)19)20-17(22)12-3-6-14(7-4-12)25(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0371 kcal/mol

Physical Properties
Molecular Weight: 382.843 g/mol	logS: -4.85008	SlogP: 3.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0777008	Sterimol/B1: 2.65364	Sterimol/B2: 4.65863	Sterimol/B3: 4.9434
Sterimol/B4: 6.16277	Sterimol/L: 17.7784

Surface and Volume Properties
Accessible surface: 605.464	Positive charged surface: 305.876	Negative charged surface: 299.588	Volume: 322.875
Hydrophobic surface: 510.61	Hydrophilic surface: 94.854

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.