MMsINC Database Search


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MMsINC code: MMs01605609

Type: Tautomer
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C20H22N4O3S/c1-15(16-4-8-18(9-5-16)24-13-12-21-14-24)22-20(25)17-6-10-19(11-7-17)28(26,27)23(2)3/h4-15H,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5401 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -3.86177	SlogP: 2.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0424015	Sterimol/B1: 2.19769	Sterimol/B2: 2.25045	Sterimol/B3: 5.79787
Sterimol/B4: 8.13285	Sterimol/L: 19.9468

Surface and Volume Properties
Accessible surface: 666.746	Positive charged surface: 412.076	Negative charged surface: 254.671	Volume: 368
Hydrophobic surface: 515.932	Hydrophilic surface: 150.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01605608
ENAMINE-ZINC05266993