MMsINC Database Search


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MMsINC code: MMs02033847

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

s1cccc1C(=O)N(Cc1cccnc1)c1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C20H17N3O2S2/c1-2-25-15-7-8-16-18(11-15)27-20(22-16)23(13-14-5-3-9-21-12-14)19(24)17-6-4-10-26-17/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.131 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.22975	SlogP: 5.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0489154	Sterimol/B1: 3.81194	Sterimol/B2: 4.02079	Sterimol/B3: 4.58277
Sterimol/B4: 6.00618	Sterimol/L: 19.0959

Surface and Volume Properties
Accessible surface: 629.48	Positive charged surface: 382.31	Negative charged surface: 247.169	Volume: 353.5
Hydrophobic surface: 530.397	Hydrophilic surface: 99.083

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.