MMsINC Database Search


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MMsINC code: MMs01009051

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₃S

SMILES:

Clc1cc(F)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1

InChI:

InChI=1/C17H17ClFN3O3S/c18-13-5-6-16(15(19)9-13)21-17(23)12-3-2-8-22(11-12)26(24,25)14-4-1-7-20-10-14/h1,4-7,9-10,12H,2-3,8,11H2,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9962 kcal/mol

Physical Properties
Molecular Weight: 397.858 g/mol	logS: -3.37486	SlogP: 2.9135	Reactive groups: 0

Topological Properties
Globularity: 0.118101	Sterimol/B1: 2.49198	Sterimol/B2: 3.2404	Sterimol/B3: 5.21095
Sterimol/B4: 7.65733	Sterimol/L: 17.032

Surface and Volume Properties
Accessible surface: 597.336	Positive charged surface: 323.58	Negative charged surface: 273.756	Volume: 331
Hydrophobic surface: 491.041	Hydrophilic surface: 106.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.