MMsINC Database Search


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MMsINC code: MMs02002414

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H18N4O2S2/c1-13-3-8-16-17(11-13)28-19(22-16)23-18(25)12-27-20-21-9-10-24(20)14-4-6-15(26-2)7-5-14/h3-11H,12H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9277 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -7.13769	SlogP: 4.52982	Reactive groups: 0

Topological Properties
Globularity: 0.0150972	Sterimol/B1: 3.08774	Sterimol/B2: 3.30789	Sterimol/B3: 5.43853
Sterimol/B4: 7.83605	Sterimol/L: 19.5265

Surface and Volume Properties
Accessible surface: 695.253	Positive charged surface: 430.171	Negative charged surface: 265.082	Volume: 371.375
Hydrophobic surface: 552.983	Hydrophilic surface: 142.27

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.