MMsINC Database Search


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MMsINC code: MMs02762670

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C21H20N2O3S/c1-13-7-4-10-17(14(13)2)22-21(24)15(3)23-18-11-5-8-16-9-6-12-19(20(16)18)27(23,25)26/h4-12,15H,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.638 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.31271	SlogP: 3.99254	Reactive groups: 0

Topological Properties
Globularity: 0.110921	Sterimol/B1: 3.64024	Sterimol/B2: 4.21396	Sterimol/B3: 4.91458
Sterimol/B4: 5.45593	Sterimol/L: 17.2905

Surface and Volume Properties
Accessible surface: 595.707	Positive charged surface: 306.851	Negative charged surface: 279.531	Volume: 347.625
Hydrophobic surface: 495.006	Hydrophilic surface: 100.701

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