MMsINC Database Search


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MMsINC code: MMs01384842

Type: Ionized
Formula: C₁₆H₁₇FN₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2ccc(F)cc2C)C)cc1

InChI:

InChI=1/C16H18FN3O3S/c1-10-9-12(17)3-8-15(10)19-11(2)16(21)20-13-4-6-14(7-5-13)24(18,22)23/h3-9,11,19H,1-2H3,(H3,18,20,21,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2448 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -4.21143	SlogP: 2.54482	Reactive groups: 0

Topological Properties
Globularity: 0.0417045	Sterimol/B1: 2.17107	Sterimol/B2: 3.81311	Sterimol/B3: 4.05567
Sterimol/B4: 6.44352	Sterimol/L: 18.4819

Surface and Volume Properties
Accessible surface: 584.381	Positive charged surface: 282.556	Negative charged surface: 301.825	Volume: 307.5
Hydrophobic surface: 426.401	Hydrophilic surface: 157.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01384841
ENAMINE-ZINC03343848