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MMsINC code: MMs01453916

Type: Tautomer
Formula: C₁₆H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C16H16N4O3S/c17-24(22,23)13-6-4-12(5-7-13)8-9-18-16(21)14-11-20-10-2-1-3-15(20)19-14/h1-7,10-11H,8-9H2,(H,18,21)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7365 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -2.97075	SlogP: 1.00047	Reactive groups: 0

Topological Properties
Globularity: 0.0272307	Sterimol/B1: 2.86925	Sterimol/B2: 3.61797	Sterimol/B3: 3.61854
Sterimol/B4: 5.30711	Sterimol/L: 20.639

Surface and Volume Properties
Accessible surface: 602.899	Positive charged surface: 324.626	Negative charged surface: 278.272	Volume: 306.125
Hydrophobic surface: 386.682	Hydrophilic surface: 216.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01453915
ENAMINE-ZINC03455902