MMsINC Database Search


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MMsINC code: MMs01723470

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)Nc2c3c(ccc2)cccc3)ccc1C

InChI:

InChI=1/C20H21N3O3S/c1-14-11-12-16(13-19(14)27(25,26)23(2)3)21-20(24)22-18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,1-3H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3467 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.20396	SlogP: 4.04252	Reactive groups: 0

Topological Properties
Globularity: 0.0371207	Sterimol/B1: 2.64214	Sterimol/B2: 2.97027	Sterimol/B3: 5.04657
Sterimol/B4: 6.56054	Sterimol/L: 19.0114

Surface and Volume Properties
Accessible surface: 620.737	Positive charged surface: 374.585	Negative charged surface: 235.771	Volume: 352
Hydrophobic surface: 515.964	Hydrophilic surface: 104.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.