MMsINC Database Search


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MMsINC code: MMs01989638

Type: Neutral
Formula: C₂₀H₁₄ClFN₂O₂S

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)c3sccc3)C2c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H14ClFN2O2S/c21-13-5-8-16-15(10-13)19(12-3-6-14(22)7-4-12)24(11-18(25)23-16)20(26)17-2-1-9-27-17/h1-10,19H,11H2,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.146 kcal/mol

Physical Properties
Molecular Weight: 400.861 g/mol	logS: -6.14769	SlogP: 4.82	Reactive groups: 0

Topological Properties
Globularity: 0.484055	Sterimol/B1: 5.08824	Sterimol/B2: 5.41295	Sterimol/B3: 5.48947
Sterimol/B4: 6.58553	Sterimol/L: 12.7396

Surface and Volume Properties
Accessible surface: 567.808	Positive charged surface: 240.674	Negative charged surface: 327.134	Volume: 334.375
Hydrophobic surface: 468.988	Hydrophilic surface: 98.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.