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ENAMINE-ZINC03331068

MMsINC code: MMs01376727

Type: Ionized
Formula: C₂₁H₂₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C21H23N3O3S/c1-15-14-20(16(2)24(15)18-6-4-3-5-7-18)21(25)23-13-12-17-8-10-19(11-9-17)28(22,26)27/h3-11,14H,12-13H2,1-2H3,(H3,22,23,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7696 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -4.39925	SlogP: 3.03821	Reactive groups: 0

Topological Properties
Globularity: 0.0297325	Sterimol/B1: 2.21327	Sterimol/B2: 3.02036	Sterimol/B3: 4.24208
Sterimol/B4: 6.9634	Sterimol/L: 22.4516

Surface and Volume Properties
Accessible surface: 684.302	Positive charged surface: 355.961	Negative charged surface: 328.342	Volume: 372.625
Hydrophobic surface: 530.174	Hydrophilic surface: 154.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01376726
ENAMINE-ZINC03331068