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ENAMINE-ZINC03332484

MMsINC code: MMs01377623

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CN1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C23H29N3O3S/c1-16-8-9-18-19(14-16)30-22(21(18)23(28)29-2)24-20(27)15-25-10-12-26(13-11-25)17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.481 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -5.30622	SlogP: 3.42014	Reactive groups: 0

Topological Properties
Globularity: 0.0336932	Sterimol/B1: 2.3173	Sterimol/B2: 3.28648	Sterimol/B3: 3.71333
Sterimol/B4: 10.1407	Sterimol/L: 20.4219

Surface and Volume Properties
Accessible surface: 722.69	Positive charged surface: 526.958	Negative charged surface: 195.732	Volume: 411.5
Hydrophobic surface: 627.628	Hydrophilic surface: 95.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01377622
ENAMINE-ZINC03332484