MMsINC Database Search


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MMsINC code: MMs01633792

Type: Ionized
Formula: C₁₉H₁₈N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2cc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C19H19N3O3S/c1-13(21-17-7-6-14-4-2-3-5-15(14)12-17)19(23)22-16-8-10-18(11-9-16)26(20,24)25/h2-13,21H,1H3,(H3,20,22,23,24,25)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9506 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -5.63386	SlogP: 3.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0333159	Sterimol/B1: 2.19848	Sterimol/B2: 2.42019	Sterimol/B3: 5.70217
Sterimol/B4: 6.04724	Sterimol/L: 20.5639

Surface and Volume Properties
Accessible surface: 613.667	Positive charged surface: 297.273	Negative charged surface: 307.741	Volume: 338.25
Hydrophobic surface: 446.185	Hydrophilic surface: 167.482

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

MMs01633791
ENAMINE-ZINC05689615