MMsINC Database Search


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MMsINC code: MMs01256480

Type: Ionized
Formula: C₁₆H₁₄F₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H15F3N2O3S/c17-16(18,19)13-3-1-2-12(10-13)15(22)21-9-8-11-4-6-14(7-5-11)25(20,23)24/h1-7,10H,8-9H2,(H3,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3046 kcal/mol

Physical Properties
Molecular Weight: 371.359 g/mol	logS: -4.66793	SlogP: 2.96097	Reactive groups: 0

Topological Properties
Globularity: 0.0209666	Sterimol/B1: 2.5272	Sterimol/B2: 2.86888	Sterimol/B3: 3.46847
Sterimol/B4: 5.88583	Sterimol/L: 19.3786

Surface and Volume Properties
Accessible surface: 591.585	Positive charged surface: 241.939	Negative charged surface: 349.646	Volume: 305
Hydrophobic surface: 339.365	Hydrophilic surface: 252.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01256479
ENAMINE-ZINC02622703