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MMsINC code: MMs01605977

Type: Tautomer
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NC(C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C19H20N4O3S/c1-14(15-6-8-17(9-7-15)23-11-10-21-13-23)22-19(24)16-4-3-5-18(12-16)27(25,26)20-2/h3-14,20H,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9132 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.78619	SlogP: 2.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0399296	Sterimol/B1: 2.28847	Sterimol/B2: 2.35943	Sterimol/B3: 5.27526
Sterimol/B4: 7.53166	Sterimol/L: 19.1321

Surface and Volume Properties
Accessible surface: 642.779	Positive charged surface: 380.469	Negative charged surface: 262.31	Volume: 351.625
Hydrophobic surface: 460.734	Hydrophilic surface: 182.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01605976
ENAMINE-ZINC05267774