MMsINC Database Search


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MMsINC code: MMs01687677

Type: Neutral
Formula: C₂₁H₂₀N₄S₂

SMILES:

s1cccc1CN(C)c1nc(nc2sc3CCCCc3c12)-c1cccnc1

InChI:

InChI=1/C21H20N4S2/c1-25(13-15-7-5-11-26-15)20-18-16-8-2-3-9-17(16)27-21(18)24-19(23-20)14-6-4-10-22-12-14/h4-7,10-12H,2-3,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.982 kcal/mol

Physical Properties
Molecular Weight: 392.551 g/mol	logS: -6.88224	SlogP: 5.59634	Reactive groups: 0

Topological Properties
Globularity: 0.064244	Sterimol/B1: 2.2425	Sterimol/B2: 4.99812	Sterimol/B3: 5.41317
Sterimol/B4: 7.92224	Sterimol/L: 15.4311

Surface and Volume Properties
Accessible surface: 627.053	Positive charged surface: 392.864	Negative charged surface: 224.545	Volume: 366.25
Hydrophobic surface: 576.942	Hydrophilic surface: 50.111

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: 0

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Ions/Tautomers related molecules: no related molecules available.