MMsINC Database Search


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MMsINC code: MMs02071060

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C20H20N4O2S/c25-27(26,18-9-2-1-3-10-18)23-17-8-6-7-16(15-17)19-11-12-20(22-21-19)24-13-4-5-14-24/h1-3,6-12,15,23H,4-5,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.217 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.96763	SlogP: 3.5446	Reactive groups: 0

Topological Properties
Globularity: 0.0981649	Sterimol/B1: 2.8194	Sterimol/B2: 2.95277	Sterimol/B3: 5.89696
Sterimol/B4: 8.31361	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 629.275	Positive charged surface: 364.01	Negative charged surface: 260.491	Volume: 351.875
Hydrophobic surface: 492.004	Hydrophilic surface: 137.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.