MMsINC Database Search


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MMsINC code: MMs00635346

Type: Neutral
Formula: C₂₀H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2S/c23-20(21-18-14-8-3-9-15-18)22-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.647 kcal/mol

Physical Properties
Molecular Weight: 318.444 g/mol	logS: -6.18063	SlogP: 4.8581	Reactive groups: 0

Topological Properties
Globularity: 0.116174	Sterimol/B1: 2.12064	Sterimol/B2: 3.86896	Sterimol/B3: 4.19306
Sterimol/B4: 9.00002	Sterimol/L: 15.6009

Surface and Volume Properties
Accessible surface: 579.831	Positive charged surface: 310.335	Negative charged surface: 269.495	Volume: 322.375
Hydrophobic surface: 513.282	Hydrophilic surface: 66.549

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