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MMsINC code: MMs01217224

Type: Neutral
Formula: C₁₆H₂₂N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C16H22N4O3S/c1-11-9-14(20(2)3)19-16(18-11)24-10-12-5-6-13(23-12)15(21)17-7-8-22-4/h5-6,9H,7-8,10H2,1-4H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3278 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -4.4241	SlogP: 2.37892	Reactive groups: 0

Topological Properties
Globularity: 0.0854446	Sterimol/B1: 2.2662	Sterimol/B2: 3.98187	Sterimol/B3: 7.11426
Sterimol/B4: 7.25957	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 671.496	Positive charged surface: 511.132	Negative charged surface: 160.364	Volume: 336.25
Hydrophobic surface: 542.485	Hydrophilic surface: 129.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.