MMsINC Database Search


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MMsINC code: MMs00195592

Type: Ionized
Formula: C₁₆H₁₉N₄O₃S₂-

SMILES:

S(C(CC)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H20N4O3S2/c1-4-14(24-16-18-10(2)9-11(3)19-16)15(21)20-12-5-7-13(8-6-12)25(17,22)23/h5-9,14H,4H2,1-3H3,(H3,17,20,21,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4675 kcal/mol

Physical Properties
Molecular Weight: 379.485 g/mol	logS: -5.31407	SlogP: 2.57444	Reactive groups: 0

Topological Properties
Globularity: 0.137639	Sterimol/B1: 2.53193	Sterimol/B2: 4.17024	Sterimol/B3: 4.5801
Sterimol/B4: 9.79699	Sterimol/L: 14.8998

Surface and Volume Properties
Accessible surface: 613.741	Positive charged surface: 319.003	Negative charged surface: 294.738	Volume: 337
Hydrophobic surface: 412.996	Hydrophilic surface: 200.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs00195591
ASINEX-ZINC00856947