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MMsINC code: MMs03177971

Type: Ionized
Formula: C₁₂H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C12H17N3O3S/c13-19(17,18)11-6-4-10(5-7-11)14-12(16)15-8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H3,13,14,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3794 kcal/mol

Physical Properties
Molecular Weight: 282.344 g/mol	logS: -2.32735	SlogP: 1.676	Reactive groups: 0

Topological Properties
Globularity: 0.0504008	Sterimol/B1: 2.4588	Sterimol/B2: 2.66663	Sterimol/B3: 4.24521
Sterimol/B4: 4.92284	Sterimol/L: 15.4474

Surface and Volume Properties
Accessible surface: 496.474	Positive charged surface: 292.648	Negative charged surface: 203.826	Volume: 250.625
Hydrophobic surface: 355.566	Hydrophilic surface: 140.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03177970
PUBCHEM-ZINC04839750