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MMsINC code: MMs01433036

Type: Ionized
Formula: C₁₈H₁₈N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O3S/c19-25(23,24)15-7-5-13(6-8-15)9-10-20-18(22)11-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,21H,9-11H2,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0292 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -3.96275	SlogP: 2.04084	Reactive groups: 0

Topological Properties
Globularity: 0.0607229	Sterimol/B1: 2.46897	Sterimol/B2: 3.66884	Sterimol/B3: 4.35611
Sterimol/B4: 7.01524	Sterimol/L: 18.5668

Surface and Volume Properties
Accessible surface: 617.745	Positive charged surface: 327.084	Negative charged surface: 286.321	Volume: 326.5
Hydrophobic surface: 431.188	Hydrophilic surface: 186.557

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01433035
ENAMINE-ZINC03423087