MMsINC Database Search


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MMsINC code: MMs00378484

Type: Neutral
Formula: C₂₀H₂₃N₃S₂

SMILES:

s1c2nc(nc(SCc3ncccc3)c2c(C)c1C)C1CCCCC1

InChI:

InChI=1/C20H23N3S2/c1-13-14(2)25-20-17(13)19(24-12-16-10-6-7-11-21-16)22-18(23-20)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0568 kcal/mol

Physical Properties
Molecular Weight: 369.557 g/mol	logS: -6.86132	SlogP: 6.30954	Reactive groups: 0

Topological Properties
Globularity: 0.083496	Sterimol/B1: 3.64869	Sterimol/B2: 3.76856	Sterimol/B3: 4.77747
Sterimol/B4: 8.73338	Sterimol/L: 16.108

Surface and Volume Properties
Accessible surface: 646.53	Positive charged surface: 426.932	Negative charged surface: 214.858	Volume: 357
Hydrophobic surface: 592.081	Hydrophilic surface: 54.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.