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MMsINC code: MMs01605770

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃S₂

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)CSc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H21N3O3S2/c1-13-2-4-15-16(10-13)22-20(21-15)27-12-17(24)18-5-3-14(28-18)11-19(25)23-6-8-26-9-7-23/h2-5,10H,6-9,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2182 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -6.35357	SlogP: 3.30909	Reactive groups: 0

Topological Properties
Globularity: 0.0320128	Sterimol/B1: 2.02749	Sterimol/B2: 2.96735	Sterimol/B3: 4.26753
Sterimol/B4: 9.94782	Sterimol/L: 18.8868

Surface and Volume Properties
Accessible surface: 703.92	Positive charged surface: 443.722	Negative charged surface: 260.199	Volume: 376.5
Hydrophobic surface: 542.603	Hydrophilic surface: 161.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01605769
ENAMINE-ZINC05267274