MMsINC Database Search


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MMsINC code: MMs03152540

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(Cc2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H14N2O2S/c1-12-5-7-13(8-6-12)11-19-16(20)15(22-17(19)21)10-14-4-2-3-9-18-14/h2-10H,11H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3079 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.12127	SlogP: 3.89292	Reactive groups: 0

Topological Properties
Globularity: 0.0996525	Sterimol/B1: 2.52383	Sterimol/B2: 2.61406	Sterimol/B3: 5.27359
Sterimol/B4: 6.55864	Sterimol/L: 16.6734

Surface and Volume Properties
Accessible surface: 544.961	Positive charged surface: 304.311	Negative charged surface: 240.65	Volume: 288
Hydrophobic surface: 428.713	Hydrophilic surface: 116.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.