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ENAMINE-ZINC04484486

MMsINC code: MMs01540813

Type: Tautomer
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-3-23-16-7-5-4-6-15(16)22-20(23)27-13(2)19(24)21-11-14-8-9-17-18(10-14)26-12-25-17/h4-10,13H,3,11-12H2,1-2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.451 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.87172	SlogP: 4.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0666747	Sterimol/B1: 2.4807	Sterimol/B2: 2.63397	Sterimol/B3: 5.84667
Sterimol/B4: 8.22306	Sterimol/L: 19.4723

Surface and Volume Properties
Accessible surface: 659.633	Positive charged surface: 417.302	Negative charged surface: 242.331	Volume: 358
Hydrophobic surface: 482.739	Hydrophilic surface: 176.894

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:

MMs01540812
ENAMINE-ZINC04484486