MMsINC Database Search


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MMsINC code: MMs02103955

Type: Neutral
Formula: C₁₅H₁₁NOS

SMILES:

S1C(c2ccccc2)C(=O)N=C1c1ccccc1

InChI:

InChI=1/C15H11NOS/c17-14-13(11-7-3-1-4-8-11)18-15(16-14)12-9-5-2-6-10-12/h1-10,13H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5957 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -5.13645	SlogP: 3.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0856071	Sterimol/B1: 2.50166	Sterimol/B2: 2.69758	Sterimol/B3: 4.19712
Sterimol/B4: 5.62062	Sterimol/L: 15.0326

Surface and Volume Properties
Accessible surface: 469.92	Positive charged surface: 224.409	Negative charged surface: 245.511	Volume: 240.75
Hydrophobic surface: 380.566	Hydrophilic surface: 89.354

Pharmacophoric Properties
Hydrogen bond donors: 0	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.