MMsINC Database Search


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MMsINC code: MMs02077340

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2c(nc1C(=O)N1CCN(CC1)c1sc3cc(OC)ccc3n1)cccc2

InChI:

InChI=1/C20H18N4O2S2/c1-26-13-6-7-15-17(12-13)28-20(22-15)24-10-8-23(9-11-24)19(25)18-21-14-4-2-3-5-16(14)27-18/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.633 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -5.14977	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.0465076	Sterimol/B1: 2.86521	Sterimol/B2: 3.58917	Sterimol/B3: 4.61038
Sterimol/B4: 6.60242	Sterimol/L: 20.8763

Surface and Volume Properties
Accessible surface: 655.187	Positive charged surface: 410.5	Negative charged surface: 244.687	Volume: 363.75
Hydrophobic surface: 545.259	Hydrophilic surface: 109.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.