MMsINC Database Search


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MMsINC code: MMs00095382

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S=C1NC(Cc2ccccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C17H16N2OS/c20-16-15(11-13-7-3-1-4-8-13)18-17(21)19(16)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8096 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.86672	SlogP: 2.78097	Reactive groups: 0

Topological Properties
Globularity: 0.0844335	Sterimol/B1: 2.62153	Sterimol/B2: 4.11189	Sterimol/B3: 4.8572
Sterimol/B4: 5.10784	Sterimol/L: 15.7536

Surface and Volume Properties
Accessible surface: 530.409	Positive charged surface: 278.653	Negative charged surface: 251.757	Volume: 287
Hydrophobic surface: 414.569	Hydrophilic surface: 115.84

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.