MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02045410

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S1Cc2c(nn(C(C)(C)C)c2NC(=O)CN2C(=O)c3c(cccc3)C2=O)C1

InChI:

InChI=1/C19H20N4O3S/c1-19(2,3)23-16(13-9-27-10-14(13)21-23)20-15(24)8-22-17(25)11-6-4-5-7-12(11)18(22)26/h4-7H,8-10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.728 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -4.79486	SlogP: 3.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0998169	Sterimol/B1: 2.55125	Sterimol/B2: 3.0136	Sterimol/B3: 4.78096
Sterimol/B4: 8.94821	Sterimol/L: 15.9371

Surface and Volume Properties
Accessible surface: 618.366	Positive charged surface: 372.894	Negative charged surface: 245.472	Volume: 351
Hydrophobic surface: 399.24	Hydrophilic surface: 219.126

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.