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MMsINC code: MMs01635284

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN(CC)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H21N3O3S/c1-2-23(19-9-5-7-15-6-3-4-8-18(15)19)14-20(24)22-16-10-12-17(13-11-16)27(21,25)26/h3-13H,2,14H2,1H3,(H,22,24)(H2,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.556 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.74042	SlogP: 2.9522	Reactive groups: 0

Topological Properties
Globularity: 0.074755	Sterimol/B1: 2.41863	Sterimol/B2: 3.77792	Sterimol/B3: 5.86625
Sterimol/B4: 5.9929	Sterimol/L: 18.3714

Surface and Volume Properties
Accessible surface: 638.738	Positive charged surface: 359.322	Negative charged surface: 273.005	Volume: 352.625
Hydrophobic surface: 446.442	Hydrophilic surface: 192.296

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

MMs01635285
ENAMINE-ZINC05699857