MMsINC Database Search


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MMsINC code: MMs00527871

Type: Neutral
Formula: C₁₈H₂₂N₄S₂

SMILES:

S1c2c(nc(nc2N(CC)CC)CCC)N(c2ccccc2)C1=S

InChI:

InChI=1/C18H22N4S2/c1-4-10-14-19-16(21(5-2)6-3)15-17(20-14)22(18(23)24-15)13-11-8-7-9-12-13/h7-9,11-12H,4-6,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.809 kcal/mol

Physical Properties
Molecular Weight: 358.534 g/mol	logS: -6.22372	SlogP: 4.80397	Reactive groups: 0

Topological Properties
Globularity: 0.107477	Sterimol/B1: 1.97753	Sterimol/B2: 2.83993	Sterimol/B3: 4.44462
Sterimol/B4: 11.6642	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 619.772	Positive charged surface: 377.023	Negative charged surface: 242.75	Volume: 347.625
Hydrophobic surface: 428.871	Hydrophilic surface: 190.901

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.