MMsINC Database Search


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MMsINC code: MMs02610207

Type: Neutral
Formula: C₁₈H₂₀N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)C

InChI:

InChI=1/C18H20N4S/c1-4-22(5-2)18-10-16(20-13(3)21-18)14-9-15(12-19-11-14)17-7-6-8-23-17/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9151 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -4.35909	SlogP: 4.42172	Reactive groups: 0

Topological Properties
Globularity: 0.0276148	Sterimol/B1: 2.11123	Sterimol/B2: 2.55327	Sterimol/B3: 4.33114
Sterimol/B4: 8.17819	Sterimol/L: 17.4963

Surface and Volume Properties
Accessible surface: 595.021	Positive charged surface: 372.033	Negative charged surface: 217.027	Volume: 322.5
Hydrophobic surface: 491.975	Hydrophilic surface: 103.046

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.