MMsINC Database Search


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MMsINC code: MMs02167171

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)Nc2cc(cc(c2)C)C)ccc1

InChI:

InChI=1/C15H17N3O3S/c1-10-6-11(2)8-13(7-10)18-15(19)17-12-4-3-5-14(9-12)22(16,20)21/h3-9H,1-2H3,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6299 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -4.45089	SlogP: 2.91904	Reactive groups: 0

Topological Properties
Globularity: 0.012467	Sterimol/B1: 2.34984	Sterimol/B2: 2.81099	Sterimol/B3: 3.468
Sterimol/B4: 7.1983	Sterimol/L: 17.198

Surface and Volume Properties
Accessible surface: 563.033	Positive charged surface: 286.995	Negative charged surface: 276.038	Volume: 288.375
Hydrophobic surface: 397.476	Hydrophilic surface: 165.557

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:

MMs02167170
MAYBRIDGE-ZINC04325120