MMsINC Database Search


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MMsINC code: MMs01674326

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S

SMILES:

S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCC

InChI:

InChI=1/C17H22N4O3S/c1-4-9-21-15(23)11-7-5-6-8-12(11)19-17(21)25-13(10(2)3)14(22)20-16(18)24/h5-8,10,13H,4,9H2,1-3H3,(H3,18,20,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0894 kcal/mol

Physical Properties
Molecular Weight: 362.454 g/mol	logS: -4.90012	SlogP: 2.4926	Reactive groups: 0

Topological Properties
Globularity: 0.106407	Sterimol/B1: 2.92324	Sterimol/B2: 3.83409	Sterimol/B3: 4
Sterimol/B4: 10.1666	Sterimol/L: 13.4661

Surface and Volume Properties
Accessible surface: 595.228	Positive charged surface: 374.86	Negative charged surface: 220.369	Volume: 332.375
Hydrophobic surface: 364.629	Hydrophilic surface: 230.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.