MMsINC Database Search


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MMsINC code: MMs01254990

Type: Neutral
Formula: C₁₅H₂₀N₄O₂S

SMILES:

S(CC(=O)NC(C)c1ccccc1)C1=NNC(=O)N1CCC

InChI:

InChI=1/C15H20N4O2S/c1-3-9-19-14(21)17-18-15(19)22-10-13(20)16-11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,20)(H,17,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2944 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -4.08568	SlogP: 2.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0375407	Sterimol/B1: 2.12376	Sterimol/B2: 3.35779	Sterimol/B3: 3.78437
Sterimol/B4: 7.41022	Sterimol/L: 18.0161

Surface and Volume Properties
Accessible surface: 590.728	Positive charged surface: 364.497	Negative charged surface: 226.231	Volume: 305
Hydrophobic surface: 383.026	Hydrophilic surface: 207.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.