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ASINEX-ZINC00810693

MMsINC code: MMs00175216

Type: Ionized
Formula: C₁₉H₂₀N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC1CC(=O)N(C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H20N3O5S/c1-27-15-4-2-3-14(11-15)22-18(23)12-17(19(22)24)21-10-9-13-5-7-16(8-6-13)28(20,25)26/h2-8,11,17,21H,9-10,12H2,1H3,(H-,20,25,26)/q-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6685 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.451 g/mol	logS: -3.79674	SlogP: 1.13097	Reactive groups: 0

Topological Properties
Globularity: 0.0329663	Sterimol/B1: 2.58711	Sterimol/B2: 3.16166	Sterimol/B3: 4.49875
Sterimol/B4: 7.11899	Sterimol/L: 20.4405

Surface and Volume Properties
Accessible surface: 671.543	Positive charged surface: 375.914	Negative charged surface: 295.63	Volume: 358.625
Hydrophobic surface: 476.48	Hydrophilic surface: 195.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs00175215
ASINEX-ZINC00810693