MMsINC Database Search


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MMsINC code: MMs02143013

Type: Ionized
Formula: C₁₅H₁₁N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc3nccnc3cc2)cc1

InChI:

InChI=1/C15H12N4O3S/c16-23(21,22)12-4-2-11(3-5-12)19-15(20)10-1-6-13-14(9-10)18-8-7-17-13/h1-9H,(H3,16,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2431 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.90507	SlogP: 1.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0198136	Sterimol/B1: 2.48223	Sterimol/B2: 2.95657	Sterimol/B3: 3.47619
Sterimol/B4: 5.20509	Sterimol/L: 18.2972

Surface and Volume Properties
Accessible surface: 534.78	Positive charged surface: 281.118	Negative charged surface: 253.662	Volume: 276.875
Hydrophobic surface: 344.429	Hydrophilic surface: 190.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02143012
MAYBRIDGE-ZINC00155978