MMsINC Database Search


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MMsINC code: MMs02612992

Type: Neutral
Formula: C₁₇H₂₂N₄O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)NCC

InChI:

InChI=1/C17H22N4O4S/c1-3-18-17(22)21-10-8-13(9-11-21)16-19-15(20-25-16)12-4-6-14(7-5-12)26(2,23)24/h4-7,13H,3,8-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2014 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -4.0214	SlogP: 2.049	Reactive groups: 0

Topological Properties
Globularity: 0.0334843	Sterimol/B1: 2.39212	Sterimol/B2: 3.53827	Sterimol/B3: 3.65567
Sterimol/B4: 5.63647	Sterimol/L: 22.0211

Surface and Volume Properties
Accessible surface: 650.577	Positive charged surface: 402.775	Negative charged surface: 247.802	Volume: 339.375
Hydrophobic surface: 476.78	Hydrophilic surface: 173.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.