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MMsINC code: MMs01495662

Type: Tautomer
Formula: C₁₃H₁₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C13H16N4O3S/c1-3-14-12(19)17-11(18)7-21-13-15-9-5-4-8(20-2)6-10(9)16-13/h4-6H,3,7H2,1-2H3,(H,15,16)(H2,14,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7421 kcal/mol

Physical Properties
Molecular Weight: 308.362 g/mol	logS: -4.20641	SlogP: 1.5093	Reactive groups: 0

Topological Properties
Globularity: 0.00562306	Sterimol/B1: 2.37485	Sterimol/B2: 2.37579	Sterimol/B3: 2.42589
Sterimol/B4: 5.65786	Sterimol/L: 21.1097

Surface and Volume Properties
Accessible surface: 571.581	Positive charged surface: 391.094	Negative charged surface: 180.487	Volume: 277.5
Hydrophobic surface: 345.251	Hydrophilic surface: 226.33

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01495661
ENAMINE-ZINC03534819