MMsINC Database Search


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MMsINC code: MMs01582724

Type: Tautomer
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1ccc(-n2ccnc2)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H20N4O3S/c1-3-26-18-8-10-19(11-9-18)27(24,25)22-21-15(2)16-4-6-17(7-5-16)23-13-12-20-14-23/h4-14,22H,3H2,1-2H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.069 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.51848	SlogP: 2.9735	Reactive groups: 0

Topological Properties
Globularity: 0.0606402	Sterimol/B1: 2.43435	Sterimol/B2: 2.55966	Sterimol/B3: 5.30822
Sterimol/B4: 10.0504	Sterimol/L: 17.3986

Surface and Volume Properties
Accessible surface: 655.654	Positive charged surface: 381.557	Negative charged surface: 274.096	Volume: 354.25
Hydrophobic surface: 497.826	Hydrophilic surface: 157.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01582723
ENAMINE-ZINC05071402