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IFLAB-ZINC04087103

MMsINC code: MMs02014896

Type: Ionized
Formula: C₂₁H₂₂N₃O₂S+

SMILES:

s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21N3O2S/c1-2-24-10-9-16-17(12-24)27-21(18(16)19(22)25)23-20(26)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,2,9-10,12H2,1H3,(H2,22,25)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5551 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -5.96094	SlogP: 2.47977	Reactive groups: 0

Topological Properties
Globularity: 0.0191604	Sterimol/B1: 2.23695	Sterimol/B2: 3.02252	Sterimol/B3: 3.43436
Sterimol/B4: 7.86814	Sterimol/L: 19.9991

Surface and Volume Properties
Accessible surface: 645.412	Positive charged surface: 397.725	Negative charged surface: 235.917	Volume: 361.375
Hydrophobic surface: 476.637	Hydrophilic surface: 168.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02014895
IFLAB-ZINC04087103