MMsINC Database Search


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MMsINC code: MMs01288241

Type: Ionized
Formula: C₁₄H₁₄N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H15N3O3S/c1-10-2-4-11(5-3-10)16-14(18)17-12-6-8-13(9-7-12)21(15,19)20/h2-9H,1H3,(H4,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2528 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -3.97697	SlogP: 2.61062	Reactive groups: 0

Topological Properties
Globularity: 0.0106844	Sterimol/B1: 2.86928	Sterimol/B2: 3.14431	Sterimol/B3: 3.32993
Sterimol/B4: 4.70788	Sterimol/L: 18.3568

Surface and Volume Properties
Accessible surface: 533.551	Positive charged surface: 263.032	Negative charged surface: 270.519	Volume: 271.375
Hydrophobic surface: 369.671	Hydrophilic surface: 163.88

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:

MMs01288240
ENAMINE-ZINC02886589