MMsINC Database Search


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MMsINC code: MMs00236835

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(CC(=O)N(C)C)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C18H20N4OS/c1-11-7-14-15(8-12(11)2)21-18(20-14)13-5-6-16(19-9-13)24-10-17(23)22(3)4/h5-9H,10H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9228 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.57918	SlogP: 3.42204	Reactive groups: 0

Topological Properties
Globularity: 0.00577897	Sterimol/B1: 2.38164	Sterimol/B2: 2.51199	Sterimol/B3: 2.51762
Sterimol/B4: 7.3472	Sterimol/L: 20.2079

Surface and Volume Properties
Accessible surface: 625.428	Positive charged surface: 427.151	Negative charged surface: 198.277	Volume: 331.375
Hydrophobic surface: 514.788	Hydrophilic surface: 110.64

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

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Ions/Tautomers related molecules: no related molecules available.