MMsINC Database Search


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MMsINC code: MMs01635587

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)-n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H20N4O2S/c1-13-9-16-17(10-14(13)2)22(12-20-16)18-6-5-15(11-19-18)25(23,24)21-7-3-4-8-21/h5-6,9-12H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7948 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.98935	SlogP: 2.82184	Reactive groups: 0

Topological Properties
Globularity: 0.0635708	Sterimol/B1: 3.27338	Sterimol/B2: 3.62155	Sterimol/B3: 5.01168
Sterimol/B4: 6.18169	Sterimol/L: 16.6276

Surface and Volume Properties
Accessible surface: 592.275	Positive charged surface: 375.978	Negative charged surface: 216.296	Volume: 328
Hydrophobic surface: 492.051	Hydrophilic surface: 100.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.