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MMsINC code: MMs02746902

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C/2\CCCC\2=O)cc1

InChI:

InChI=1/C18H20N4O3S/c1-12-10-13(2)21-18(20-12)22-26(24,25)16-8-6-15(7-9-16)19-11-14-4-3-5-17(14)23/h6-11,19H,3-5H2,1-2H3,(H,20,21,22)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8457 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -3.70252	SlogP: 2.94304	Reactive groups: 1

Topological Properties
Globularity: 0.0653483	Sterimol/B1: 2.41793	Sterimol/B2: 2.91673	Sterimol/B3: 5.08743
Sterimol/B4: 8.20299	Sterimol/L: 17.5702

Surface and Volume Properties
Accessible surface: 615.85	Positive charged surface: 358.962	Negative charged surface: 256.889	Volume: 338.25
Hydrophobic surface: 462.937	Hydrophilic surface: 152.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02746903
PUBCHEM-ZINC00972519