MMsINC Database Search


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MMsINC code: MMs00879585

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2oc(nc2cc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O3S/c1-14-7-10-17(11-8-14)26(23,24)22-16-9-12-18-19(13-16)25-20(21-18)15-5-3-2-4-6-15/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0005 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.83631	SlogP: 4.60402	Reactive groups: 0

Topological Properties
Globularity: 0.0977356	Sterimol/B1: 1.97415	Sterimol/B2: 3.46117	Sterimol/B3: 4.21947
Sterimol/B4: 8.31174	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 612.385	Positive charged surface: 327.787	Negative charged surface: 284.598	Volume: 330.625
Hydrophobic surface: 493.425	Hydrophilic surface: 118.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.