MMsINC Database Search


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MMsINC code: MMs03535528

Type: Neutral
Formula: C₁₇H₁₇N₅O₄S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H17N5O4S2/c1-3-26-15(24)10-7-19-16(22-14(10)18)27-8-13(23)21-17-20-11-5-4-9(25-2)6-12(11)28-17/h4-7H,3,8H2,1-2H3,(H2,18,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9395 kcal/mol

Physical Properties
Molecular Weight: 419.486 g/mol	logS: -5.98562	SlogP: 2.5846	Reactive groups: 0

Topological Properties
Globularity: 0.00329142	Sterimol/B1: 2.14936	Sterimol/B2: 2.41678	Sterimol/B3: 2.52771
Sterimol/B4: 7.89159	Sterimol/L: 24.2904

Surface and Volume Properties
Accessible surface: 699.604	Positive charged surface: 465.72	Negative charged surface: 233.884	Volume: 357.75
Hydrophobic surface: 429.614	Hydrophilic surface: 269.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.