MMsINC Database Search


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MMsINC code: MMs01728457

Type: Neutral
Formula: C₁₉H₁₆N₂OS

SMILES:

S(C(C(=O)Nc1cccnc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2OS/c22-19(21-16-10-7-13-20-14-16)18(15-8-3-1-4-9-15)23-17-11-5-2-6-12-17/h1-14,18H,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.502 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.91247	SlogP: 4.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0991507	Sterimol/B1: 2.46591	Sterimol/B2: 3.46871	Sterimol/B3: 4.32487
Sterimol/B4: 8.02065	Sterimol/L: 16.6128

Surface and Volume Properties
Accessible surface: 563.097	Positive charged surface: 331.894	Negative charged surface: 231.203	Volume: 308.875
Hydrophobic surface: 491.422	Hydrophilic surface: 71.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.