MMsINC Database Search


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MMsINC code: MMs01695051

Type: Neutral
Formula: C₁₇H₁₄F₂N₂OS

SMILES:

S(C(C(=O)c1cc(F)c(F)cc1)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H14F2N2OS/c1-9-3-6-14-15(7-9)21-17(20-14)23-10(2)16(22)11-4-5-12(18)13(19)8-11/h3-8,10H,1-2H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0419 kcal/mol

Physical Properties
Molecular Weight: 332.374 g/mol	logS: -6.91806	SlogP: 4.51302	Reactive groups: 0

Topological Properties
Globularity: 0.0312042	Sterimol/B1: 2.58492	Sterimol/B2: 2.82877	Sterimol/B3: 3.64499
Sterimol/B4: 6.75342	Sterimol/L: 16.9649

Surface and Volume Properties
Accessible surface: 557.003	Positive charged surface: 275.535	Negative charged surface: 281.468	Volume: 291
Hydrophobic surface: 431.19	Hydrophilic surface: 125.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.