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MMsINC code: MMs01671087

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S1(=O)(=O)CC(NC(=O)Cn2c3c(nc2Cc2ccccc2)cccc3)CC1

InChI:

InChI=1/C20H21N3O3S/c24-20(21-16-10-11-27(25,26)14-16)13-23-18-9-5-4-8-17(18)22-19(23)12-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5082 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.96769	SlogP: 2.19677	Reactive groups: 0

Topological Properties
Globularity: 0.140923	Sterimol/B1: 2.42249	Sterimol/B2: 2.98274	Sterimol/B3: 5.28491
Sterimol/B4: 10.0461	Sterimol/L: 14.9201

Surface and Volume Properties
Accessible surface: 607.445	Positive charged surface: 338.033	Negative charged surface: 269.413	Volume: 351.125
Hydrophobic surface: 489.021	Hydrophilic surface: 118.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01671086
ENAMINE-ZINC06550375