MMsINC Database Search


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MMsINC code: MMs02094454

Type: Neutral
Formula: C₂₀H₂₀N₄S

SMILES:

S(Cc1nc(nc(N2CCCC2)c1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C20H20N4S/c1-2-6-18(7-3-1)25-15-17-14-19(24-12-4-5-13-24)23-20(22-17)16-8-10-21-11-9-16/h1-3,6-11,14H,4-5,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.231 kcal/mol

Physical Properties
Molecular Weight: 348.474 g/mol	logS: -5.44853	SlogP: 4.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0593006	Sterimol/B1: 3.51935	Sterimol/B2: 4.0509	Sterimol/B3: 5.75892
Sterimol/B4: 7.65573	Sterimol/L: 16.6099

Surface and Volume Properties
Accessible surface: 633.922	Positive charged surface: 419.559	Negative charged surface: 208.667	Volume: 340.5
Hydrophobic surface: 538.685	Hydrophilic surface: 95.237

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.