MMsINC Database Search


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MMsINC code: MMs00514221

Type: Neutral
Formula: C₁₇H₁₈N₄S₂

SMILES:

S1c2c(nc(nc2N2CCCCC2)C)N(c2ccccc2)C1=S

InChI:

InChI=1/C17H18N4S2/c1-12-18-15(20-10-6-3-7-11-20)14-16(19-12)21(17(22)23-14)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.69 kcal/mol

Physical Properties
Molecular Weight: 342.491 g/mol	logS: -5.60646	SlogP: 4.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0634149	Sterimol/B1: 1.98865	Sterimol/B2: 3.42598	Sterimol/B3: 4.00537
Sterimol/B4: 9.5445	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 578.22	Positive charged surface: 355.756	Negative charged surface: 222.464	Volume: 317.25
Hydrophobic surface: 443.571	Hydrophilic surface: 134.649

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.