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MDPI-ZINC03846506

MMsINC code: MMs02179994

Type: Ionized
Formula: C₂₃H₂₂N₃O₃S+

SMILES:

s1cccc1C([NH2+]Cc1ccncc1)CC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C23H21N3O3S/c1-26-18-6-3-2-5-16(18)22(28)21(23(26)29)19(27)13-17(20-7-4-12-30-20)25-14-15-8-10-24-11-9-15/h2-12,17,25,28H,13-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.589 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -3.83302	SlogP: 3.2146	Reactive groups: 1

Topological Properties
Globularity: 0.0589323	Sterimol/B1: 2.55773	Sterimol/B2: 4.48716	Sterimol/B3: 5.23609
Sterimol/B4: 8.82718	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 680.718	Positive charged surface: 443.563	Negative charged surface: 237.156	Volume: 394.75
Hydrophobic surface: 582.944	Hydrophilic surface: 97.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02179993
MDPI-ZINC03846506