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MMsINC code: MMs01185960

Type: Ionized
Formula: C₁₇H₂₃N₄O₂S-

SMILES:

S=C(NC(C(C)C)c1nc2cc(ccc2n1CC)C(=O)[O-])NCC

InChI:

InChI=1/C17H24N4O2S/c1-5-18-17(24)20-14(10(3)4)15-19-12-9-11(16(22)23)7-8-13(12)21(15)6-2/h7-10,14H,5-6H2,1-4H3,(H,22,23)(H2,18,20,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6366 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -4.34942	SlogP: 1.9627	Reactive groups: 1

Topological Properties
Globularity: 0.198321	Sterimol/B1: 3.26071	Sterimol/B2: 3.70638	Sterimol/B3: 6.01689
Sterimol/B4: 7.70964	Sterimol/L: 16.234

Surface and Volume Properties
Accessible surface: 614.559	Positive charged surface: 363.698	Negative charged surface: 250.861	Volume: 341.5
Hydrophobic surface: 369.502	Hydrophilic surface: 245.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01185959
COMGENEX-ZINC06690534