MMsINC Database Search


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MMsINC code: MMs00303571

Type: Neutral
Formula: C₁₅H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC=1NC(=O)c2c(N=1)cccc2)CC

InChI:

InChI=1/C15H20N4O3S/c1-2-23(21,22)19-9-7-18(8-10-19)11-14-16-13-6-4-3-5-12(13)15(20)17-14/h3-6H,2,7-11H2,1H3,(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4873 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -2.44943	SlogP: 0.4273	Reactive groups: 0

Topological Properties
Globularity: 0.0751458	Sterimol/B1: 2.38154	Sterimol/B2: 4.24665	Sterimol/B3: 5.12662
Sterimol/B4: 5.56338	Sterimol/L: 16.422

Surface and Volume Properties
Accessible surface: 551.199	Positive charged surface: 361.29	Negative charged surface: 189.909	Volume: 302.875
Hydrophobic surface: 389.397	Hydrophilic surface: 161.802

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

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Ions/Tautomers related molecules

MMs00303572
ASINEX-ZINC04102915