MMsINC Database Search


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MMsINC code: MMs02348432

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2Cc3c(-c2cc1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2S/c1-13-6-8-16(9-7-13)25(23,24)22-20-11-15-10-14-4-2-3-5-17(14)18(15)12-19(20)21/h2-9,11-12,22H,10,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7702 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -6.13878	SlogP: 3.94919	Reactive groups: 0

Topological Properties
Globularity: 0.17767	Sterimol/B1: 2.11007	Sterimol/B2: 2.99904	Sterimol/B3: 5.69746
Sterimol/B4: 8.18571	Sterimol/L: 14.8172

Surface and Volume Properties
Accessible surface: 576.346	Positive charged surface: 319.328	Negative charged surface: 246.99	Volume: 327.875
Hydrophobic surface: 448.245	Hydrophilic surface: 128.101

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